2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile

C45H32N6 — CID 153461375

IUPAC2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C45H32N6/c1-26-13-17-39-32(21-26)33-22-27(2)14-18-40(33)49(39)43-36(25-46)44(50-41-19-15-28(3)23-34(41)35-24-29(4)16-20-42(35)50)48-45(47-43)51-37-11-7-5-9-30(37)31-10-6-8-12-38(31)51/h5-24H,1-4H3
InChIKeySDFXLZZUCXWDKV-UHFFFAOYSA-N
MW656.79 g/mol
LogP10.87
Rot. Bonds3

About 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile

2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile (PubChem CID 153461375) has the molecular formula C45H32N6 and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile
PubChem CID153461375
Molecular FormulaC45H32N6
Molecular Weight656.79 g/mol
Exact Mass656.27
IUPAC Name2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C45H32N6/c1-26-13-17-39-32(21-26)33-22-27(2)14-18-40(33)49(39)43-36(25-46)44(50-41-19-15-28(3)23-34(41)35-24-29(4)16-20-42(35)50)48-45(47-43)51-37-11-7-5-9-30(37)31-10-6-8-12-38(31)51/h5-24H,1-4H3
InChIKeySDFXLZZUCXWDKV-UHFFFAOYSA-N
XLogP10.87
TPSA64.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-carbazol-9-yl-4,6-bis(3,6-diphenylcarbazol-9-yl)pyrimidine-5-carbonitrile;2-carbazol-9-yl-4,6-bis(3-phenylcarbazol-9-yl)pyrimidine-5-carbonitrile;4,6-di(carbazol-9-yl)-2-(3,6-diphenylcarbazol-9-yl)pyrimidine-5-carbonitrile
CID 160878299
9-[4,6-bis(3-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-3-methylcarbazole
CID 155367112
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
2,4,6-tri(carbazol-9-yl)pyridine-3,5-dicarbonitrile
CID 149222859
2,5-bis[3-(trideuteriomethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 177070633
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
3-methyl-9-[2-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 58771355
4,6-di(carbazol-9-yl)-2-chloropyrimidine-5-carbonitrile;4,6-di(carbazol-9-yl)-2-(3,6-diphenylcarbazol-9-yl)pyrimidine-5-carbonitrile;3,6-diphenyl-9H-fluorene;9H-fluorene;2,4,6-trichloropyrimidine-5-carbonitrile
CID 159567553
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
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
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5-di(carbazol-9-yl)pyridine-4-carbonitrile
CID 137369356
4-(4,6-dimethylpyrimidin-2-yl)-2-(2-methylcarbazol-9-yl)benzonitrile
CID 146699426

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile (CID 153461375) is 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N.
What is the InChIKey of 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile?
The InChIKey is SDFXLZZUCXWDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N6/c1-26-13-17-39-32(21-26)33-22-27(2)14-18-40(33)49(39)43-36(25-46)44(50-41-19-15-28(3)23-34(41)35-24-29(4)16-20-42(35)50)48-45(47-43)51-37-11-7-5-9-30(37)31-10-6-8-12-38(31)51/h5-24H,1-4H3.
What are the key properties of 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile?
2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile has a molecular weight of 656.79 g/mol, XLogP of 10.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-4,6-bis(3,6-dimethylcarbazol-9-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 153461375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).