10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole

C40H25NS — CID 166872391

IUPAC10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc4sc5c6ccccc6n(-c6ccccc6)c5c34)c3ccccc23)cc1
InChIInChI=1S/C40H25NS/c1-3-14-26(15-4-1)36-28-18-7-9-20-30(28)37(31-21-10-8-19-29(31)36)33-23-13-25-35-38(33)39-40(42-35)32-22-11-12-24-34(32)41(39)27-16-5-2-6-17-27/h1-25H
InChIKeyBHLRYDKKKNXVFL-UHFFFAOYSA-N
MW551.71 g/mol
LogP11.64
Rot. Bonds3

About 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole

10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole (PubChem CID 166872391) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole
PubChem CID166872391
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC Name10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc4sc5c6ccccc6n(-c6ccccc6)c5c34)c3ccccc23)cc1
InChIInChI=1S/C40H25NS/c1-3-14-26(15-4-1)36-28-18-7-9-20-30(28)37(31-21-10-8-19-29(31)36)33-23-13-25-35-38(33)39-40(42-35)32-22-11-12-24-34(32)41(39)27-16-5-2-6-17-27/h1-25H
InChIKeyBHLRYDKKKNXVFL-UHFFFAOYSA-N
XLogP11.64
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828100
9-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827905
10-phenyl-9-[2-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164828067
10-phenyl-9-[4-(6-phenyldibenzofuran-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164827877
10-phenyl-9-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 164827876
9-(3-dibenzothiophen-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828611
10-phenyl-9-[2-(8-phenyldibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164827847
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
9-dibenzofuran-4-yl-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827732
7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 166873057
6-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828021

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole (CID 166872391) is 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole is c1ccc(-c2c3ccccc3c(-c3cccc4sc5c6ccccc6n(-c6ccccc6)c5c34)c3ccccc23)cc1.
What is the InChIKey of 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole?
The InChIKey is BHLRYDKKKNXVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-3-14-26(15-4-1)36-28-18-7-9-20-30(28)37(31-21-10-8-19-29(31)36)33-23-13-25-35-38(33)39-40(42-35)32-22-11-12-24-34(32)41(39)27-16-5-2-6-17-27/h1-25H.
What are the key properties of 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole?
10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole has a molecular weight of 551.71 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 166872391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).