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CAS 2127354-15-6 IHIC molecular structure lightbox
CAS RN: 2127354-15-6

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Batchno.20260601 100mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS2127354-15-6
  • Purity/Analytical Methods: >99.0%
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2127354-15-6 / 2-[(2E)-2-[[16-[(E)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

Standard CAS: 2127354-15-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2127354-15-6
Multi CAS
No
Molecular Formula
C90H80N4O2S4
Molecular Weight
1377.900000
Exact Mass
1376.516413
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=C(SC4=C3SC5=C4C(C6=C5SC(=C6)/C=C\7/C(=O)C8=CC=CC=C8C7=C(C#N)C#N)(C9=CC=C(C=C9)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=C2C=C(S1)/C=C\1/C(=O)C2=CC=CC=C2C1=C(C#N)C#N)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C90H80N4O2S4/c1-5-9-13-17-25-57-33-41-63(42-34-57)89(64-43-35-58(36-44-64)26-18-14-10-6-2)75-51-67(49-73-77(61(53-91)54-92)69-29-21-23-31-71(69)81(73)95)97-83(75)85-79(89)87-88(99-85)80-86(100-87)84-76(52-68(98-84)50-74-78(62(55-93)56-94)70-30-22-24-32-72(70)82(74)96)90(80,65-45-37-59(38-46-65)27-19-15-11-7-3)66-47-39-60(40-48-66)28-20-16-12-8-4/h21-24,29-52H,5-20,25-28H2,1-4H3/b73-49+,74-50+
InChIKey
NPHISPRTXGOURB-KQSQOKRMSA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
54
Fraction Csp3
0.29
Rotatable bonds
26
H-bond acceptors
10
Molar refractivity
415.24
TPSA
129.3

LogP / Solubility

WLOGP
24.46
MLOGP
21.67
XLogP3
26.2
Consensus LogP
24.11
Log S (ESOL)
-22.48
Class (ESOL)
Insoluble
Log S (Ali)
-28.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-32.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
6.24

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
9.5

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