4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C50H37N5 — CID 134508097

IUPAC4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2ccc(C#N)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C50H37N5/c1-31-21-32(2)24-40(23-31)38-16-19-45-42(28-38)43-29-39(41-25-33(3)22-34(4)26-41)17-20-46(43)55(45)47-18-15-35(30-51)27-44(47)50-53-48(36-11-7-5-8-12-36)52-49(54-50)37-13-9-6-10-14-37/h5-29H,1-4H3
InChIKeyDSZNEFVYRDWTMX-UHFFFAOYSA-N
MW707.88 g/mol
LogP12.41
Rot. Bonds6

About 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 134508097) has the molecular formula C50H37N5 and a molecular weight of 707.88 g/mol. Its IUPAC name is 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID134508097
Molecular FormulaC50H37N5
Molecular Weight707.88 g/mol
Exact Mass707.30
IUPAC Name4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2ccc(C#N)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C50H37N5/c1-31-21-32(2)24-40(23-31)38-16-19-45-42(28-38)43-29-39(41-25-33(3)22-34(4)26-41)17-20-46(43)55(45)47-18-15-35(30-51)27-44(47)50-53-48(36-11-7-5-8-12-36)52-49(54-50)37-13-9-6-10-14-37/h5-29H,1-4H3
InChIKeyDSZNEFVYRDWTMX-UHFFFAOYSA-N
XLogP12.41
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[9-[4-cyano-2-[4-[5-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138712673
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
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
CID 137414558
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-[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(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
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 154603109
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170445850
4-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-(3,6-diphenylcarbazol-9-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496057
3-(3,5-dimethylphenyl)-9-[4-[4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139504246
3-(4-tert-butyl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 177108817

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 134508097) is 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2ccc(C#N)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is DSZNEFVYRDWTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N5/c1-31-21-32(2)24-40(23-31)38-16-19-45-42(28-38)43-29-39(41-25-33(3)22-34(4)26-41)17-20-46(43)55(45)47-18-15-35(30-51)27-44(47)50-53-48(36-11-7-5-8-12-36)52-49(54-50)37-13-9-6-10-14-37/h5-29H,1-4H3.
What are the key properties of 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 707.88 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 134508097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).