2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile

C68H52N6 — CID 156678705

IUPAC2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccccn1
InChIInChI=1S/C68H52N6/c1-38-12-20-56-46(29-38)47-30-39(2)13-21-57(47)71(56)65-54(37-69)66(72-58-22-14-40(3)31-48(58)49-32-41(4)15-23-59(49)72)68(74-62-26-18-44(7)35-52(62)53-36-45(8)19-27-63(53)74)67(64(65)55-11-9-10-28-70-55)73-60-24-16-42(5)33-50(60)51-34-43(6)17-25-61(51)73/h9-36H,1-8H3
InChIKeyPQRJBIYOCLJFLS-UHFFFAOYSA-N
MW953.21 g/mol
LogP17.48
Rot. Bonds5

About 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile

2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile (PubChem CID 156678705) has the molecular formula C68H52N6 and a molecular weight of 953.21 g/mol. Its IUPAC name is 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
PubChem CID156678705
Molecular FormulaC68H52N6
Molecular Weight953.21 g/mol
Exact Mass952.43
IUPAC Name2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccccn1
InChIInChI=1S/C68H52N6/c1-38-12-20-56-46(29-38)47-30-39(2)13-21-57(47)71(56)65-54(37-69)66(72-58-22-14-40(3)31-48(58)49-32-41(4)15-23-59(49)72)68(74-62-26-18-44(7)35-52(62)53-36-45(8)19-27-63(53)74)67(64(65)55-11-9-10-28-70-55)73-60-24-16-42(5)33-50(60)51-34-43(6)17-25-61(51)73/h9-36H,1-8H3
InChIKeyPQRJBIYOCLJFLS-UHFFFAOYSA-N
XLogP17.48
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.21
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3-(2,6-dimethyl-4-pyridinyl)-5-pyridin-2-ylphenyl]carbazole
CID 139545111
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 152950452
4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139368536
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile
CID 139507200
2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275
3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
CID 146631538
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
CID 166047050
2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
CID 137369299
4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368533
4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368613
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile?
The IUPAC name of 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile (CID 156678705) is 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile.
What is the SMILES notation for 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile?
The canonical SMILES for 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccccn1.
What is the InChIKey of 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile?
The InChIKey is PQRJBIYOCLJFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N6/c1-38-12-20-56-46(29-38)47-30-39(2)13-21-57(47)71(56)65-54(37-69)66(72-58-22-14-40(3)31-48(58)49-32-41(4)15-23-59(49)72)68(74-62-26-18-44(7)35-52(62)53-36-45(8)19-27-63(53)74)67(64(65)55-11-9-10-28-70-55)73-60-24-16-42(5)33-50(60)51-34-43(6)17-25-61(51)73/h9-36H,1-8H3.
What are the key properties of 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile?
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile has a molecular weight of 953.21 g/mol, XLogP of 17.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile is sourced from PubChem (CID 156678705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).