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

C54H37N5 — CID 142577614

IUPAC4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(-c2ccc(C#N)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C54H37N5/c1-35-13-9-11-19-44(35)42-26-29-49-47(31-42)48-32-43(45-20-12-10-14-36(45)2)27-30-50(48)59(49)51-33-41(38-23-21-37(34-55)22-24-38)25-28-46(51)54-57-52(39-15-5-3-6-16-39)56-53(58-54)40-17-7-4-8-18-40/h3-33H,1-2H3
InChIKeyGNZJLMNBXVVHAE-UHFFFAOYSA-N
MW755.93 g/mol
LogP13.46
Rot. Bonds7

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

4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 142577614) has the molecular formula C54H37N5 and a molecular weight of 755.93 g/mol. Its IUPAC name is 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
PubChem CID142577614
Molecular FormulaC54H37N5
Molecular Weight755.93 g/mol
Exact Mass755.30
IUPAC Name4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(-c2ccc(C#N)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C54H37N5/c1-35-13-9-11-19-44(35)42-26-29-49-47(31-42)48-32-43(45-20-12-10-14-36(45)2)27-30-50(48)59(49)51-33-41(38-23-21-37(34-55)22-24-38)25-28-46(51)54-57-52(39-15-5-3-6-16-39)56-53(58-54)40-17-7-4-8-18-40/h3-33H,1-2H3
InChIKeyGNZJLMNBXVVHAE-UHFFFAOYSA-N
XLogP13.46
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.93
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134170
4-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 139496044
3-[2-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134360
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
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)benzonitrile
CID 134476139
4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163984936
3-[4-[5-cyano-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138713139
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 154603174
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-[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
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 155588470
4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003386

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 142577614) is 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(-c2ccc(C#N)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The InChIKey is GNZJLMNBXVVHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N5/c1-35-13-9-11-19-44(35)42-26-29-49-47(31-42)48-32-43(45-20-12-10-14-36(45)2)27-30-50(48)59(49)51-33-41(38-23-21-37(34-55)22-24-38)25-28-46(51)54-57-52(39-15-5-3-6-16-39)56-53(58-54)40-17-7-4-8-18-40/h3-33H,1-2H3.
What are the key properties of 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 755.93 g/mol, XLogP of 13.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 142577614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).