2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile

C51H29N5S — CID 121337749

IUPAC2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile
SMILESN#Cc1nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7sc8ccccc8c7c6)ccc4n5-c4ccccc4)ccc32)nc2ccccc12
InChIInChI=1S/C51H29N5S/c52-30-44-38-14-4-7-15-43(38)53-51(54-44)56-45-16-8-5-12-36(45)39-26-31(20-24-48(39)56)32-18-22-46-40(27-32)41-28-33(19-23-47(41)55(46)35-10-2-1-3-11-35)34-21-25-50-42(29-34)37-13-6-9-17-49(37)57-50/h1-29H
InChIKeyDLDPBHJGNZZEEU-UHFFFAOYSA-N
MW743.90 g/mol
LogP13.40
Rot. Bonds4

About 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile

2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile (PubChem CID 121337749) has the molecular formula C51H29N5S and a molecular weight of 743.90 g/mol. Its IUPAC name is 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile
PubChem CID121337749
Molecular FormulaC51H29N5S
Molecular Weight743.90 g/mol
Exact Mass743.21
IUPAC Name2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile
SMILESN#Cc1nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7sc8ccccc8c7c6)ccc4n5-c4ccccc4)ccc32)nc2ccccc12
InChIInChI=1S/C51H29N5S/c52-30-44-38-14-4-7-15-43(38)53-51(54-44)56-45-16-8-5-12-36(45)39-26-31(20-24-48(39)56)32-18-22-46-40(27-32)41-28-33(19-23-47(41)55(46)35-10-2-1-3-11-35)34-21-25-50-42(29-34)37-13-6-9-17-49(37)57-50/h1-29H
InChIKeyDLDPBHJGNZZEEU-UHFFFAOYSA-N
XLogP13.40
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
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
2-[4-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]phenyl]quinoline-4-carbonitrile
CID 121337928
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile
CID 121337939
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
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
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile?
The IUPAC name of 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile (CID 121337749) is 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile.
What is the SMILES notation for 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile?
The canonical SMILES for 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile is N#Cc1nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7sc8ccccc8c7c6)ccc4n5-c4ccccc4)ccc32)nc2ccccc12.
What is the InChIKey of 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile?
The InChIKey is DLDPBHJGNZZEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N5S/c52-30-44-38-14-4-7-15-43(38)53-51(54-44)56-45-16-8-5-12-36(45)39-26-31(20-24-48(39)56)32-18-22-46-40(27-32)41-28-33(19-23-47(41)55(46)35-10-2-1-3-11-35)34-21-25-50-42(29-34)37-13-6-9-17-49(37)57-50/h1-29H.
What are the key properties of 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile?
2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile has a molecular weight of 743.90 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]quinazoline-4-carbonitrile is sourced from PubChem (CID 121337749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).