7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole

C42H25NS2 — CID 164828047

IUPAC7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-n2c3ccccc3c3sc4cc(-c5ccccc5-c5ccc6c(c5)sc5ccc7ccccc7c56)ccc4c32)cc1
InChIInChI=1S/C42H25NS2/c1-2-11-29(12-3-1)43-36-17-9-8-16-33(36)42-41(43)35-22-19-28(25-39(35)45-42)31-14-7-6-13-30(31)27-18-21-34-38(24-27)44-37-23-20-26-10-4-5-15-32(26)40(34)37/h1-25H
InChIKeyPCDYFFAZNZNSRE-UHFFFAOYSA-N
MW607.80 g/mol
LogP12.85
Rot. Bonds3

About 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole

7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole (PubChem CID 164828047) has the molecular formula C42H25NS2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
PubChem CID164828047
Molecular FormulaC42H25NS2
Molecular Weight607.80 g/mol
Exact Mass607.14
IUPAC Name7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-n2c3ccccc3c3sc4cc(-c5ccccc5-c5ccc6c(c5)sc5ccc7ccccc7c56)ccc4c32)cc1
InChIInChI=1S/C42H25NS2/c1-2-11-29(12-3-1)43-36-17-9-8-16-33(36)42-41(43)35-22-19-28(25-39(35)45-42)31-14-7-6-13-30(31)27-18-21-34-38(24-27)44-37-23-20-26-10-4-5-15-32(26)40(34)37/h1-25H
InChIKeyPCDYFFAZNZNSRE-UHFFFAOYSA-N
XLogP12.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole with MolForge

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Related Compounds

9-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827777
9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828049
10-phenyl-7-[2-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164828529
7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 166873057
8-dibenzothiophen-1-yl-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828230
9-(2-dibenzothiophen-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827815
15-[4-(3,5-diphenylphenyl)phenyl]-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122466080
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540
9-(3-dibenzothiophen-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828611
9-(4-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828100
7-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828396
10-phenyl-9-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 164827876

Frequently Asked Questions

What is the IUPAC name of 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole (CID 164828047) is 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole is c1ccc(-n2c3ccccc3c3sc4cc(-c5ccccc5-c5ccc6c(c5)sc5ccc7ccccc7c56)ccc4c32)cc1.
What is the InChIKey of 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The InChIKey is PCDYFFAZNZNSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NS2/c1-2-11-29(12-3-1)43-36-17-9-8-16-33(36)42-41(43)35-22-19-28(25-39(35)45-42)31-14-7-6-13-30(31)27-18-21-34-38(24-27)44-37-23-20-26-10-4-5-15-32(26)40(34)37/h1-25H.
What are the key properties of 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole has a molecular weight of 607.80 g/mol, XLogP of 12.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 164828047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).