4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile

C57H39N7 — CID 170664945

IUPAC4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2cccc(C#N)c2)cc1-c1nc(-c2ccccc2)nc(-c2ccc(C#N)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)n1
InChIInChI=1S/C57H39N7/c1-34-13-20-49-44(25-34)45-26-35(2)14-21-50(45)63(49)53-24-18-42(41-12-8-9-38(29-41)32-58)31-48(53)57-61-55(40-10-6-5-7-11-40)60-56(62-57)43-19-17-39(33-59)30-54(43)64-51-22-15-36(3)27-46(51)47-28-37(4)16-23-52(47)64/h5-31H,1-4H3
InChIKeyVKOZIVJHBKVOKF-UHFFFAOYSA-N
MW821.99 g/mol
LogP13.71
Rot. Bonds6

About 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile

4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 170664945) has the molecular formula C57H39N7 and a molecular weight of 821.99 g/mol. Its IUPAC name is 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID170664945
Molecular FormulaC57H39N7
Molecular Weight821.99 g/mol
Exact Mass821.33
IUPAC Name4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2cccc(C#N)c2)cc1-c1nc(-c2ccccc2)nc(-c2ccc(C#N)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)n1
InChIInChI=1S/C57H39N7/c1-34-13-20-49-44(25-34)45-26-35(2)14-21-50(45)63(49)53-24-18-42(41-12-8-9-38(29-41)32-58)31-48(53)57-61-55(40-10-6-5-7-11-40)60-56(62-57)43-19-17-39(33-59)30-54(43)64-51-22-15-36(3)27-46(51)47-28-37(4)16-23-52(47)64/h5-31H,1-4H3
InChIKeyVKOZIVJHBKVOKF-UHFFFAOYSA-N
XLogP13.71
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.99
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile with MolForge

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Related Compounds

4-[4-[5-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170664857
3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495671
4-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712675
4-carbazol-9-yl-3-[4-[2-carbazol-9-yl-4-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664743
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-methylcarbazole-3-carbonitrile
CID 146652846
3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 170444671
3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155003315
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170134707
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-methylphenyl]benzonitrile
CID 157473750
3-[3-[4,6-bis[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035495
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138713572

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 170664945) is 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2cccc(C#N)c2)cc1-c1nc(-c2ccccc2)nc(-c2ccc(C#N)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)n1.
What is the InChIKey of 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is VKOZIVJHBKVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N7/c1-34-13-20-49-44(25-34)45-26-35(2)14-21-50(45)63(49)53-24-18-42(41-12-8-9-38(29-41)32-58)31-48(53)57-61-55(40-10-6-5-7-11-40)60-56(62-57)43-19-17-39(33-59)30-54(43)64-51-22-15-36(3)27-46(51)47-28-37(4)16-23-52(47)64/h5-31H,1-4H3.
What are the key properties of 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile?
4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 821.99 g/mol, XLogP of 13.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-cyanophenyl)-2-(3,6-dimethylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 170664945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).