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CAS 1889344-13-1 ITIC-TH molecular structure lightbox
CAS RN: 1889344-13-1

ITIC-TH

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Batchno.20250104 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1889344-13-1
  • Purity/Analytical Methods: >99.0%
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1889344-13-1 / 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(5-hexylthiophen-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

Standard CAS: 1889344-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1889344-13-1
Multi CAS
No
Molecular Formula
C86H74N4O2S8
Molecular Weight
1452.100000
Exact Mass
1450.357747
SMILES
CCCCCCC1=CC=C(S1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)/C=C\7/C(=C(C#N)C#N)C8=CC=CC=C8C7=O)C(C9=C4SC1=C9SC(=C1)/C=C\1/C(=C(C#N)C#N)C2=CC=CC=C2C1=O)(C1=CC=C(S1)CCCCCC)C1=CC=C(S1)CCCCCC)C1=CC=C(S1)CCCCCC
InChI
InChI=1S/C86H74N4O2S8/c1-5-9-13-17-25-53-33-37-71(93-53)85(72-38-34-54(94-72)26-18-14-10-6-2)67-45-64-68(46-63(67)81-77(85)83-69(99-81)43-57(97-83)41-65-75(51(47-87)48-88)59-29-21-23-31-61(59)79(65)91)86(73-39-35-55(95-73)27-19-15-11-7-3,74-40-36-56(96-74)28-20-16-12-8-4)78-82(64)100-70-44-58(98-84(70)78)42-66-76(52(49-89)50-90)60-30-22-24-32-62(60)80(66)92/h21-24,29-46H,5-20,25-28H2,1-4H3/b65-41-,66-42-
InChIKey
IBMVRGMZLQWAJY-SLZAGEDMSA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
54
Fraction Csp3
0.3
Rotatable bonds
26
H-bond acceptors
14
Molar refractivity
424.25
TPSA
129.3

LogP / Solubility

WLOGP
25.86
MLOGP
22.91
XLogP3
25.8
Consensus LogP
24.86
Log S (ESOL)
-23.82
Class (ESOL)
Insoluble
Log S (Ali)
-30.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-33.69
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)
6.79

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
10

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