6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole

C46H29NS — CID 166871512

IUPAC6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c6c7ccccc7sc6n(-c6ccccc6)c5c4)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H29NS/c1-3-13-31(14-4-1)43-35-17-7-9-19-37(35)44(38-20-10-8-18-36(38)43)32-25-23-30(24-26-32)33-27-28-39-41(29-33)47(34-15-5-2-6-16-34)46-45(39)40-21-11-12-22-42(40)48-46/h1-29H
InChIKeyCITUMDAVODHZGH-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.31
Rot. Bonds4

About 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole

6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole (PubChem CID 166871512) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole.

Molecular Properties

Compound Name6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole
PubChem CID166871512
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC Name6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c6c7ccccc7sc6n(-c6ccccc6)c5c4)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H29NS/c1-3-13-31(14-4-1)43-35-17-7-9-19-37(35)44(38-20-10-8-18-36(38)43)32-25-23-30(24-26-32)33-27-28-39-41(29-33)47(34-15-5-2-6-16-34)46-45(39)40-21-11-12-22-42(40)48-46/h1-29H
InChIKeyCITUMDAVODHZGH-UHFFFAOYSA-N
XLogP13.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.31
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

6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole
CID 166872695
8-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-[1]benzothiolo[2,3-b]indole
CID 165168817
9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole
CID 166872665
17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene
CID 171742511
9,9-dimethyl-N-[3-(6-phenyl-[1]benzothiolo[2,3-b]indol-8-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 90267789
3-(4-bromophenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 89448363
6-(3-phenylphenyl)-9-[6-(3-phenylphenyl)-[1]benzothiolo[2,3-b]indol-9-yl]-[1]benzofuro[2,3-b]indole;6-(4-phenylphenyl)-9-[6-(4-phenylphenyl)-[1]benzothiolo[2,3-b]indol-9-yl]-[1]benzofuro[2,3-b]indole
CID 159864008
14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593601
12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359112
2-[9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166510060
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
2-[9-(3-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510074

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole?
The IUPAC name of 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole (CID 166871512) is 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole.
What is the SMILES notation for 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole?
The canonical SMILES for 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c6c7ccccc7sc6n(-c6ccccc6)c5c4)cc3)c3ccccc23)cc1.
What is the InChIKey of 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole?
The InChIKey is CITUMDAVODHZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-3-13-31(14-4-1)43-35-17-7-9-19-37(35)44(38-20-10-8-18-36(38)43)32-25-23-30(24-26-32)33-27-28-39-41(29-33)47(34-15-5-2-6-16-34)46-45(39)40-21-11-12-22-42(40)48-46/h1-29H.
What are the key properties of 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole?
6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole has a molecular weight of 627.81 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole is sourced from PubChem (CID 166871512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).