CAS RN: 2047352-86-1
ITIC-M
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250723 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS2047352-86-1
- Purity/Analytical Methods: >99.0%
2047352-86-1 / 2-[(2Z)-2-[[20-[(E)-[1-(dicyanomethylidene)-5-methyl-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-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]-5-methyl-3-oxoinden-1-ylidene]propanedinitrile
Basic Information
CAS
2047352-86-1
Multi CAS
No
Molecular Formula
C96H86N4O2S4
Molecular Weight
1456.000000
Exact Mass
1455.566718
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)/C=C/7\C(=C(C#N)C#N)C8=C(C7=O)C=C(C=C8)C)C(C9=C4SC1=C9SC(=C1)/C=C\1/C(=C(C#N)C#N)C2=C(C1=O)C=C(C=C2)C)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C96H86N4O2S4/c1-7-11-15-19-23-61-29-37-67(38-30-61)95(68-39-31-62(32-40-68)24-20-16-12-8-2)81-53-78-82(54-77(81)91-87(95)93-83(105-91)51-71(103-93)49-79-85(65(55-97)56-98)73-45-27-59(5)47-75(73)89(79)101)96(69-41-33-63(34-42-69)25-21-17-13-9-3,70-43-35-64(36-44-70)26-22-18-14-10-4)88-92(78)106-84-52-72(104-94(84)88)50-80-86(66(57-99)58-100)74-46-28-60(6)48-76(74)90(80)102/h27-54H,7-26H2,1-6H3/b79-49-,80-50+
InChIKey
GHNPLDUOGXLTIS-VGQLRFHPSA-N
Computed Properties
Structural Parameters
Heavy atom count
106
Aromatic heavy atom count
58
Fraction Csp3
0.29
Rotatable bonds
26
H-bond acceptors
10
Molar refractivity
442.22
TPSA
129.3
LogP / Solubility
WLOGP
26.23
MLOGP
23.24
XLogP3
28.3
Consensus LogP
25.92
Log S (ESOL)
-24.08
Class (ESOL)
Insoluble
Log S (Ali)
-30.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-34.02
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)
7.02
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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