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CAS 110590-84-6 N,N’-BIS(1-HEXYLHEPTYL)-PERYLENE-3,4:9,10-BIS-(DICARBOXIMIDE) molecular structure lightbox
CAS RN: 110590-84-6

N,N’-BIS(1-HEXYLHEPTYL)-PERYLENE-3,4:9,10-BIS-(DICARBOXIMIDE)

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250514 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251231 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260112 1g In stock Shanghai Inquiry
Batchno.20251122 250mg In stock Shanghai Inquiry
Batchno.20250116 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS110590-84-6
  • Purity/Analytical Methods: >99.0%
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110590-84-6 / 7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

2,9-Di(tridecan-7-yl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | MFCD08702668 | N,N'-BIS(1-HEXYLHEPTYL)-PERYLENE-3,4

Standard CAS: 110590-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110590-84-6
Multi CAS
No
Molecular Formula
C50H62N2O4
Molecular Weight
755.000000
Exact Mass
754.470958
SMILES
CCCCCCC(CCCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C(CCCCCC)CCCCCC)C1=O
InChI
InChI=1S/C50H62N2O4/c1-5-9-13-17-21-33(22-18-14-10-6-2)51-47(53)39-29-25-35-37-27-31-41-46-42(32-28-38(44(37)46)36-26-30-40(48(51)54)45(39)43(35)36)50(56)52(49(41)55)34(23-19-15-11-7-3)24-20-16-12-8-4/h25-34H,5-24H2,1-4H3
InChIKey
NJEZHCHNQGICLU-UHFFFAOYSA-N
Synonyms
2,9-Di(tridecan-7-yl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone MFCD08702668 N,N'-BIS(1-HEXYLHEPTYL)-PERYLENE-3,4 N,N'-bis(1-hexylheptyl)-perylene-3,4:9,10-bis-(dicarboximide) 7,18-Di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
20
Fraction Csp3
0.52
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
231.26
TPSA
74.76

LogP / Solubility

WLOGP
13.55
MLOGP
11.99
XLogP3
15.3
Consensus LogP
13.61
Log S (ESOL)
-11.87
Class (ESOL)
Insoluble
Log S (Ali)
-15.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.45
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)
2.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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