4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile

C64H45N5 — CID 155446448

IUPAC4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2c(-c3ccc(C#N)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C64H45N5/c1-40-27-41(2)30-52(29-40)50-23-25-61-57(33-50)58-34-51(53-31-42(3)28-43(4)32-53)24-26-62(58)69(61)63-55(46-19-15-44(38-65)16-20-46)35-54(36-56(63)47-21-17-45(39-66)18-22-47)64-67-59(48-11-7-5-8-12-48)37-60(68-64)49-13-9-6-10-14-49/h5-37H,1-4H3
InChIKeyHYIJRYCSRUMIMW-UHFFFAOYSA-N
MW884.10 g/mol
LogP16.22
Rot. Bonds8

About 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile

4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (PubChem CID 155446448) has the molecular formula C64H45N5 and a molecular weight of 884.10 g/mol. Its IUPAC name is 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
PubChem CID155446448
Molecular FormulaC64H45N5
Molecular Weight884.10 g/mol
Exact Mass883.37
IUPAC Name4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2c(-c3ccc(C#N)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C64H45N5/c1-40-27-41(2)30-52(29-40)50-23-25-61-57(33-50)58-34-51(53-31-42(3)28-43(4)32-53)24-26-62(58)69(61)63-55(46-19-15-44(38-65)16-20-46)35-54(36-56(63)47-21-17-45(39-66)18-22-47)64-67-59(48-11-7-5-8-12-48)37-60(68-64)49-13-9-6-10-14-49/h5-37H,1-4H3
InChIKeyHYIJRYCSRUMIMW-UHFFFAOYSA-N
XLogP16.22
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.10
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
CID 155656675
3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155447550
4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155446819
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155446439
3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447249
3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446414
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The IUPAC name of 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (CID 155446448) is 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2c(-c3ccc(C#N)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The InChIKey is HYIJRYCSRUMIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N5/c1-40-27-41(2)30-52(29-40)50-23-25-61-57(33-50)58-34-51(53-31-42(3)28-43(4)32-53)24-26-62(58)69(61)63-55(46-19-15-44(38-65)16-20-46)35-54(36-56(63)47-21-17-45(39-66)18-22-47)64-67-59(48-11-7-5-8-12-48)37-60(68-64)49-13-9-6-10-14-49/h5-37H,1-4H3.
What are the key properties of 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile has a molecular weight of 884.10 g/mol, XLogP of 16.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155446448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).