9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole

C42H25NS2 — CID 164828049

IUPAC9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-n2c3ccccc3c3sc4cccc(-c5ccc(-c6ccc7c(c6)sc6ccc8ccccc8c67)cc5)c4c32)cc1
InChIInChI=1S/C42H25NS2/c1-2-10-30(11-3-1)43-35-15-7-6-13-33(35)42-41(43)40-32(14-8-16-36(40)45-42)28-19-17-26(18-20-28)29-21-23-34-38(25-29)44-37-24-22-27-9-4-5-12-31(27)39(34)37/h1-25H
InChIKeyREJWVMJMAQJGSZ-UHFFFAOYSA-N
MW607.80 g/mol
LogP12.85
Rot. Bonds3

About 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole

9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole (PubChem CID 164828049) has the molecular formula C42H25NS2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
PubChem CID164828049
Molecular FormulaC42H25NS2
Molecular Weight607.80 g/mol
Exact Mass607.14
IUPAC Name9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-n2c3ccccc3c3sc4cccc(-c5ccc(-c6ccc7c(c6)sc6ccc8ccccc8c67)cc5)c4c32)cc1
InChIInChI=1S/C42H25NS2/c1-2-10-30(11-3-1)43-35-15-7-6-13-33(35)42-41(43)40-32(14-8-16-36(40)45-42)28-19-17-26(18-20-28)29-21-23-34-38(25-29)44-37-24-22-27-9-4-5-12-31(27)39(34)37/h1-25H
InChIKeyREJWVMJMAQJGSZ-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 9-(4-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
7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828047
9-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827809
9-(4-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828100
9-(3-dibenzothiophen-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828611
9-(2-dibenzothiophen-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827815
9-(4-dibenzofuran-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828539
8-dibenzothiophen-1-yl-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828230
10-phenyl-9-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 164827876
9-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827905
7-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828396
10-phenyl-9-[2-(8-phenyldibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164827847

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole (CID 164828049) is 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole is c1ccc(-n2c3ccccc3c3sc4cccc(-c5ccc(-c6ccc7c(c6)sc6ccc8ccccc8c67)cc5)c4c32)cc1.
What is the InChIKey of 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The InChIKey is REJWVMJMAQJGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NS2/c1-2-10-30(11-3-1)43-35-15-7-6-13-33(35)42-41(43)40-32(14-8-16-36(40)45-42)28-19-17-26(18-20-28)29-21-23-34-38(25-29)44-37-24-22-27-9-4-5-12-31(27)39(34)37/h1-25H.
What are the key properties of 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
9-(4-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 9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 164828049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).