2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile

C50H28N4S — CID 146563528

IUPAC2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)c(C#N)c2c(sc3ccccc32)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
InChIInChI=1S/C50H28N4S/c51-29-40-47(31-13-3-1-4-14-31)41(30-52)49(50-48(40)37-19-9-12-22-46(37)55-50)54-43-21-11-8-18-36(43)39-28-33(24-26-45(39)54)32-23-25-44-38(27-32)35-17-7-10-20-42(35)53(44)34-15-5-2-6-16-34/h1-28H
InChIKeyDEAQRPSLHYWIDK-UHFFFAOYSA-N
MW716.87 g/mol
LogP13.33
Rot. Bonds4

About 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile

2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile (PubChem CID 146563528) has the molecular formula C50H28N4S and a molecular weight of 716.87 g/mol. Its IUPAC name is 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
PubChem CID146563528
Molecular FormulaC50H28N4S
Molecular Weight716.87 g/mol
Exact Mass716.20
IUPAC Name2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)c(C#N)c2c(sc3ccccc32)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
InChIInChI=1S/C50H28N4S/c51-29-40-47(31-13-3-1-4-14-31)41(30-52)49(50-48(40)37-19-9-12-22-46(37)55-50)54-43-21-11-8-18-36(43)39-28-33(24-26-45(39)54)32-23-25-44-38(27-32)35-17-7-10-20-42(35)53(44)34-15-5-2-6-16-34/h1-28H
InChIKeyDEAQRPSLHYWIDK-UHFFFAOYSA-N
XLogP13.33
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170001442
2,3,5,6-tetrakis(9-phenylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 164744316
7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530394
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
CID 139368530
3-(9-phenylcarbazol-3-yl)-9-(1-phenyldibenzothiophen-2-yl)carbazole
CID 174371073
3-(9-phenylcarbazol-3-yl)-9-(4-phenyldibenzothiophen-1-yl)carbazole
CID 176854301
3,5-diphenyl-4,6-bis(9-phenylcarbazol-2-yl)benzene-1,2-dicarbonitrile
CID 137368622
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile?
The IUPAC name of 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile (CID 146563528) is 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile.
What is the SMILES notation for 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile?
The canonical SMILES for 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)c(C#N)c2c(sc3ccccc32)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21.
What is the InChIKey of 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile?
The InChIKey is DEAQRPSLHYWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S/c51-29-40-47(31-13-3-1-4-14-31)41(30-52)49(50-48(40)37-19-9-12-22-46(37)55-50)54-43-21-11-8-18-36(43)39-28-33(24-26-45(39)54)32-23-25-44-38(27-32)35-17-7-10-20-42(35)53(44)34-15-5-2-6-16-34/h1-28H.
What are the key properties of 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile?
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile has a molecular weight of 716.87 g/mol, XLogP of 13.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile is sourced from PubChem (CID 146563528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).