9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole

C54H36N2OS — CID 118149551

IUPAC9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole
SMILESCOc1ccc2c3cc(-c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3n(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2c1
InChIInChI=1S/C54H36N2OS/c1-57-43-28-29-45-48-31-40(36-19-21-39(22-20-36)50-33-41(35-11-4-2-5-12-35)32-49(55-50)38-13-6-3-7-14-38)25-30-51(48)56(52(45)34-43)42-26-23-37(24-27-42)44-16-10-17-47-46-15-8-9-18-53(46)58-54(44)47/h2-34H,1H3
InChIKeyGTLSFNYEJYMAOF-UHFFFAOYSA-N
MW760.96 g/mol
LogP14.89
Rot. Bonds7

About 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole

9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole (PubChem CID 118149551) has the molecular formula C54H36N2OS and a molecular weight of 760.96 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole.

Molecular Properties

Compound Name9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole
PubChem CID118149551
Molecular FormulaC54H36N2OS
Molecular Weight760.96 g/mol
Exact Mass760.25
IUPAC Name9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole
SMILESCOc1ccc2c3cc(-c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3n(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2c1
InChIInChI=1S/C54H36N2OS/c1-57-43-28-29-45-48-31-40(36-19-21-39(22-20-36)50-33-41(35-11-4-2-5-12-35)32-49(55-50)38-13-6-3-7-14-38)25-30-51(48)56(52(45)34-43)42-26-23-37(24-27-42)44-16-10-17-47-46-15-8-9-18-53(46)58-54(44)47/h2-34H,1H3
InChIKeyGTLSFNYEJYMAOF-UHFFFAOYSA-N
XLogP14.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.96
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole?
The IUPAC name of 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole (CID 118149551) is 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole.
What is the SMILES notation for 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole?
The canonical SMILES for 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole is COc1ccc2c3cc(-c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3n(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2c1.
What is the InChIKey of 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole?
The InChIKey is GTLSFNYEJYMAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2OS/c1-57-43-28-29-45-48-31-40(36-19-21-39(22-20-36)50-33-41(35-11-4-2-5-12-35)32-49(55-50)38-13-6-3-7-14-38)25-30-51(48)56(52(45)34-43)42-26-23-37(24-27-42)44-16-10-17-47-46-15-8-9-18-53(46)58-54(44)47/h2-34H,1H3.
What are the key properties of 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole?
9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole has a molecular weight of 760.96 g/mol, XLogP of 14.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole is sourced from PubChem (CID 118149551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).