2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile

C46H27N3S — CID 121337928

IUPAC2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc3)cc2)nc2ccccc12
InChIInChI=1S/C46H27N3S/c47-28-34-27-42(48-41-10-4-1-7-36(34)41)31-15-13-29(14-16-31)30-17-21-35(22-18-30)49-43-11-5-2-8-37(43)39-25-32(19-23-44(39)49)33-20-24-46-40(26-33)38-9-3-6-12-45(38)50-46/h1-27H
InChIKeyPMSXKWRQYBCSLS-UHFFFAOYSA-N
MW653.81 g/mol
LogP12.57
Rot. Bonds4

About 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile

2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile (PubChem CID 121337928) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile
PubChem CID121337928
Molecular FormulaC46H27N3S
Molecular Weight653.81 g/mol
Exact Mass653.19
IUPAC Name2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc3)cc2)nc2ccccc12
InChIInChI=1S/C46H27N3S/c47-28-34-27-42(48-41-10-4-1-7-36(34)41)31-15-13-29(14-16-31)30-17-21-35(22-18-30)49-43-11-5-2-8-37(43)39-25-32(19-23-44(39)49)33-20-24-46-40(26-33)38-9-3-6-12-45(38)50-46/h1-27H
InChIKeyPMSXKWRQYBCSLS-UHFFFAOYSA-N
XLogP12.57
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
9-[4-[6-(4-dibenzothiophen-2-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole;9-[4-[6-(4-dibenzothiophen-2-ylphenyl)-2-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 161368437
2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile
CID 121337749
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90211472
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4,6-diphenyl-2-pyridinyl)carbazole
CID 118014177
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 144919691

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile?
The IUPAC name of 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile (CID 121337928) is 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile is N#Cc1cc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc3)cc2)nc2ccccc12.
What is the InChIKey of 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile?
The InChIKey is PMSXKWRQYBCSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c47-28-34-27-42(48-41-10-4-1-7-36(34)41)31-15-13-29(14-16-31)30-17-21-35(22-18-30)49-43-11-5-2-8-37(43)39-25-32(19-23-44(39)49)33-20-24-46-40(26-33)38-9-3-6-12-45(38)50-46/h1-27H.
What are the key properties of 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile?
2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile has a molecular weight of 653.81 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile is sourced from PubChem (CID 121337928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).