2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile

C46H35N7 — CID 171607128

IUPAC2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)c(C)c1
InChIInChI=1S/C46H35N7/c1-26-13-28(3)43(29(4)14-26)34-7-10-40-37(17-34)38-18-35(44-30(5)15-27(2)16-31(44)6)8-11-41(38)53(40)42-12-9-36(45-49-22-32(20-47)23-50-45)19-39(42)46-51-24-33(21-48)25-52-46/h7-19,22-25H,1-6H3
InChIKeyWYDIBGMRVPHFGC-UHFFFAOYSA-N
MW685.84 g/mol
LogP10.63
Rot. Bonds5

About 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile

2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 171607128) has the molecular formula C46H35N7 and a molecular weight of 685.84 g/mol. Its IUPAC name is 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID171607128
Molecular FormulaC46H35N7
Molecular Weight685.84 g/mol
Exact Mass685.30
IUPAC Name2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)c(C)c1
InChIInChI=1S/C46H35N7/c1-26-13-28(3)43(29(4)14-26)34-7-10-40-37(17-34)38-18-35(44-30(5)15-27(2)16-31(44)6)8-11-41(38)53(40)42-12-9-36(45-49-22-32(20-47)23-50-45)19-39(42)46-51-24-33(21-48)25-52-46/h7-19,22-25H,1-6H3
InChIKeyWYDIBGMRVPHFGC-UHFFFAOYSA-N
XLogP10.63
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607155
2-[3-(5-cyanopyrimidin-2-yl)-4-[3-(2,4-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171607162
2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607158
9-[2,4-bis(5-cyanopyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 171607192
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936
3-[4-[5-cyano-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 138712816
5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 170284994
9-[4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 137420761
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159509420
2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138730540
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 159631677
2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))
CID 165401555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile (CID 171607128) is 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2-c2ncc(C#N)cn2)c(C)c1.
What is the InChIKey of 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WYDIBGMRVPHFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N7/c1-26-13-28(3)43(29(4)14-26)34-7-10-40-37(17-34)38-18-35(44-30(5)15-27(2)16-31(44)6)8-11-41(38)53(40)42-12-9-36(45-49-22-32(20-47)23-50-45)19-39(42)46-51-24-33(21-48)25-52-46/h7-19,22-25H,1-6H3.
What are the key properties of 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile?
2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 685.84 g/mol, XLogP of 10.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171607128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).