9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole

C48H31NS — CID 166037337

IUPAC9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4cccc(-c5ccccc5-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)c([2H])c32)c1[2H]
InChIInChI=1S/C48H31NS/c1-3-12-32(13-4-1)35-22-25-45-41(29-35)42-30-36(33-14-5-2-6-15-33)23-26-46(42)49(45)44-20-9-7-18-39(44)38-17-11-16-34(28-38)37-24-27-48-43(31-37)40-19-8-10-21-47(40)50-48/h1-31H/i8D,10D,19D,21D,24D,27D,31D
InChIKeyAMZJSHUWHGSVCD-RBQXLUGOSA-N
MW660.89 g/mol
LogP13.82
Rot. Bonds5

About 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole

9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole (PubChem CID 166037337) has the molecular formula C48H31NS and a molecular weight of 660.89 g/mol. Its IUPAC name is 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole.

Molecular Properties

Compound Name9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
PubChem CID166037337
Molecular FormulaC48H31NS
Molecular Weight660.89 g/mol
Exact Mass660.26
IUPAC Name9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4cccc(-c5ccccc5-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)c([2H])c32)c1[2H]
InChIInChI=1S/C48H31NS/c1-3-12-32(13-4-1)35-22-25-45-41(29-35)42-30-36(33-14-5-2-6-15-33)23-26-46(42)49(45)44-20-9-7-18-39(44)38-17-11-16-34(28-38)37-24-27-48-43(31-37)40-19-8-10-21-47(40)50-48/h1-31H/i8D,10D,19D,21D,24D,27D,31D
InChIKeyAMZJSHUWHGSVCD-RBQXLUGOSA-N
XLogP13.82
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169011849
1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169011906
9-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-3,6-bis(4-phenylphenyl)carbazole
CID 166037170
2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749079
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 169012025
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole
CID 177280548
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713
3-(9-phenylcarbazol-3-yl)-9-[2-[3-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590325
1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169012054
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280077
2,3,5,6-tetradeuterio-N-(4-phenylphenyl)-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 165384132

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole (CID 166037337) is 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4cccc(-c5ccccc5-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)c([2H])c32)c1[2H].
What is the InChIKey of 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole?
The InChIKey is AMZJSHUWHGSVCD-RBQXLUGOSA-N. The full InChI is InChI=1S/C48H31NS/c1-3-12-32(13-4-1)35-22-25-45-41(29-35)42-30-36(33-14-5-2-6-15-33)23-26-46(42)49(45)44-20-9-7-18-39(44)38-17-11-16-34(28-38)37-24-27-48-43(31-37)40-19-8-10-21-47(40)50-48/h1-31H/i8D,10D,19D,21D,24D,27D,31D.
What are the key properties of 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole?
9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole has a molecular weight of 660.89 g/mol, XLogP of 13.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 166037337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).