9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile

C50H29N3S2 — CID 118396704

IUPAC9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-c4ccc5sc6ccc(-n7c8ccccc8c8cc(C#N)ccc87)cc6c5c4)cc3c2c1
InChIInChI=1S/C50H29N3S2/c1-29-10-16-45-37(22-29)35-6-2-4-8-43(35)52(45)33-14-20-49-41(26-33)39-24-31(12-18-47(39)54-49)32-13-19-48-40(25-32)42-27-34(15-21-50(42)55-48)53-44-9-5-3-7-36(44)38-23-30(28-51)11-17-46(38)53/h2-27H,1H3
InChIKeyODYPVGBSXQSKLG-UHFFFAOYSA-N
MW735.94 g/mol
LogP14.46
Rot. Bonds3

About 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile

9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile (PubChem CID 118396704) has the molecular formula C50H29N3S2 and a molecular weight of 735.94 g/mol. Its IUPAC name is 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
PubChem CID118396704
Molecular FormulaC50H29N3S2
Molecular Weight735.94 g/mol
Exact Mass735.18
IUPAC Name9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-c4ccc5sc6ccc(-n7c8ccccc8c8cc(C#N)ccc87)cc6c5c4)cc3c2c1
InChIInChI=1S/C50H29N3S2/c1-29-10-16-45-37(22-29)35-6-2-4-8-43(35)52(45)33-14-20-49-41(26-33)39-24-31(12-18-47(39)54-49)32-13-19-48-40(25-32)42-27-34(15-21-50(42)55-48)53-44-9-5-3-7-36(44)38-23-30(28-51)11-17-46(38)53/h2-27H,1H3
InChIKeyODYPVGBSXQSKLG-UHFFFAOYSA-N
XLogP14.46
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576049
9-(2-carbazol-9-yl-8-methyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122498901
9-[8-(2-methylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 126754484
8-bromodibenzothiophene-2-carbonitrile;molecular hydrogen;8-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
CID 159682424
9-[8-(3-trimethylsilylcarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 158327543
7-isocyano-9-[8-[8-(2-isocyano-7-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-2-carbonitrile
CID 158431195
N-[4-[9-(8-methyldibenzothiophen-2-yl)carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90321254
9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 126761669
CID 144619443
CID 144619443
3-dibenzothiophen-2-yl-9-(6-methylnaphthalen-2-yl)carbazole
CID 145167239

Frequently Asked Questions

What is the IUPAC name of 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile (CID 118396704) is 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-c4ccc5sc6ccc(-n7c8ccccc8c8cc(C#N)ccc87)cc6c5c4)cc3c2c1.
What is the InChIKey of 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile?
The InChIKey is ODYPVGBSXQSKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S2/c1-29-10-16-45-37(22-29)35-6-2-4-8-43(35)52(45)33-14-20-49-41(26-33)39-24-31(12-18-47(39)54-49)32-13-19-48-40(25-32)42-27-34(15-21-50(42)55-48)53-44-9-5-3-7-36(44)38-23-30(28-51)11-17-46(38)53/h2-27H,1H3.
What are the key properties of 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile?
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile has a molecular weight of 735.94 g/mol, XLogP of 14.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 118396704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).