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CAS 1048679-01-1 Bis-PCBM (mixture of isomers) molecular structure lightbox
CAS RN: 1048679-01-1

Bis-PCBM (mixture of isomers)

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3 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260307 1mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 100mg Out of stock Inquiry
Batchno.20260215 250mg Out of stock Inquiry
  • Product code: SSC-006593
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1048679-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1048679-01-1 / Bis-PCBM (mixture of isomers)

Bis-PCBM | Bis[60]PCBM | 3',3''-Diphenyl-3'H,3''H-dicyclopropa[1,9

Standard CAS: 1048679-01-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1048679-01-1
Multi CAS
Yes
Molecular Formula
C84H28O4
Molecular Weight
1101.100000
Exact Mass
1100.198759
SMILES
COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C7=C7C%10=C%11C%12=C7C7=C%13C%14=C%12C%12=C%15C%14=C%14C%16=C%17C%15=C%15C%18=C%12C%11=C(C%18=C2C2=C%15C%17=C%11C%12=C2C3=C2C5=C8C3=C2C%12=C2C%11=C%16C5=C8C2=C3C9=C8C(=C17)C%131C5%14C1(CCCC(=O)OC)C1=CC=CC=C1)C4=C%106)C1=CC=CC=C1
InChI
InChI=1S/C84H28O4/c1-87-21(85)15-9-17-79(19-11-5-3-6-12-19)81-71-55-39-23-25-43-31-27(39)47-35-37-49-29-33-45-26-24-41(29)57(73(81)65(49)63(47)71)58-42(24)30-34-46(26)62-61(45)77-69(53(33)37)67(51(31)35)75-59(43)60-44(25)32-28-40(23)56(55)72-64-48(28)36-38(50(30)66(64)74(58)82(72,79)81)54(34)70-68(52(32)36)76(60)84(78(62)70)80(83(75,77)84,18-10-16-22(86)88-2)20-13-7-4-8-14-20/h3-8,11-14H,9-10,15-18H2,1-2H3
InChIKey
VESBOBHLCIVURF-UHFFFAOYSA-N
Synonyms
Bis-PCBM Bis[60]PCBM 3',3''-Diphenyl-3'H,3''H-dicyclopropa[1,9 MFCD11656091 Bis-PC60BM

Computed Properties

Structural Parameters

Heavy atom count
88
Aromatic heavy atom count
68
Fraction Csp3
0.17
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
354.96
TPSA
52.6

LogP / Solubility

WLOGP
19.45
MLOGP
17.22
XLogP3
18.6
Consensus LogP
18.42
Log S (ESOL)
-18.83
Class (ESOL)
Insoluble
Log S (Ali)
-22.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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