3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole

C43H28N2S — CID 90296100

IUPAC3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4sc6ccccc6c4n5-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C43H28N2S/c1-4-12-29(13-5-1)34-27-38(31-14-6-2-7-15-31)44-39(28-34)32-22-20-30(21-23-32)33-24-25-40-37(26-33)43-42(36-18-10-11-19-41(36)46-43)45(40)35-16-8-3-9-17-35/h1-28H
InChIKeyGTNSYPXOPLNCNP-UHFFFAOYSA-N
MW604.78 g/mol
LogP12.06
Rot. Bonds5

About 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole

3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole (PubChem CID 90296100) has the molecular formula C43H28N2S and a molecular weight of 604.78 g/mol. Its IUPAC name is 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
PubChem CID90296100
Molecular FormulaC43H28N2S
Molecular Weight604.78 g/mol
Exact Mass604.20
IUPAC Name3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4sc6ccccc6c4n5-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C43H28N2S/c1-4-12-29(13-5-1)34-27-38(31-14-6-2-7-15-31)44-39(28-34)32-22-20-30(21-23-32)33-24-25-40-37(26-33)43-42(36-18-10-11-19-41(36)46-43)45(40)35-16-8-3-9-17-35/h1-28H
InChIKeyGTNSYPXOPLNCNP-UHFFFAOYSA-N
XLogP12.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-carbazol-9-ylphenyl)-4-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenyl]aniline
CID 144585475
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635083
4-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 144585485
10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole
CID 166871505
7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole
CID 90296158
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
3-[9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 71286913
20-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-24-phenyl-7-[3-[6-phenyl-2-[4-[24-phenyl-7-[3-[4-phenyl-6-[4-(24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-20-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-20-yl]phenyl]pyrimidin-4-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 130184112
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918
3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-6,9-diphenylcarbazole
CID 58943233
3-(2,6-diphenyl-4-pyridinyl)-9-phenylcarbazole
CID 70934573
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole (CID 90296100) is 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4sc6ccccc6c4n5-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The InChIKey is GTNSYPXOPLNCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S/c1-4-12-29(13-5-1)34-27-38(31-14-6-2-7-15-31)44-39(28-34)32-22-20-30(21-23-32)33-24-25-40-37(26-33)43-42(36-18-10-11-19-41(36)46-43)45(40)35-16-8-3-9-17-35/h1-28H.
What are the key properties of 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole has a molecular weight of 604.78 g/mol, XLogP of 12.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 90296100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).