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CAS 2102299-80-7 DPP48-2Sn molecular structure lightbox
CAS RN: 2102299-80-7

DPP48-2Sn

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260527 100mg In stock Shanghai Inquiry
Batchno.20250605 1g In stock Shandong Inquiry
Batchno.20260701 250mg In stock Shanghai, Shandong Inquiry
Batchno.20250526 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2102299-80-7
  • Purity/Analytical Methods: >99.0%
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2102299-80-7 / 2,5-bis(2-butyloctyl)-1,4-bis(5-trimethylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 2102299-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2102299-80-7
Multi CAS
No
Molecular Formula
C44H72N2O2S2Sn2
Molecular Weight
962.600000
Exact Mass
962.307330
SMILES
CCCCCCC(CCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCC)CCCCCC)C3=CC=C(S3)[Sn](C)(C)C)C1=O)C4=CC=C(S4)[Sn](C)(C)C
InChI
InChI=1S/C38H54N2O2S2.6CH3.2Sn/c1-5-9-13-15-21-29(19-11-7-3)27-39-35(31-23-17-25-43-31)33-34(37(39)41)36(32-24-18-26-44-32)40(38(33)42)28-30(20-12-8-4)22-16-14-10-6-2;;;;;;;;/h17-18,23-24,29-30H,5-16,19-22,27-28H2,1-4H3;6*1H3;;
InChIKey
PSUDSGWSICEMPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
10
Fraction Csp3
0.68
Rotatable bonds
24
H-bond acceptors
4
Molar refractivity
235.41
TPSA
40.62

LogP / Solubility

WLOGP
12.26
MLOGP
10.88
XLogP3
12.26
Consensus LogP
11.8
Log S (ESOL)
-12.09
Class (ESOL)
Insoluble
Log S (Ali)
-16.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.97
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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