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

C78H47N11 — CID 155447170

IUPAC2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C78H47N11/c79-48-58-35-19-21-37-61(58)65-45-60(68-47-67(50-23-7-1-8-24-50)81-72(82-68)51-25-9-2-10-26-51)46-66(62-38-22-20-36-59(62)49-80)71(65)89-69-41-39-56(77-85-73(52-27-11-3-12-28-52)83-74(86-77)53-29-13-4-14-30-53)43-63(69)64-44-57(40-42-70(64)89)78-87-75(54-31-15-5-16-32-54)84-76(88-78)55-33-17-6-18-34-55/h1-47H
InChIKeyUZRKKCKRMVGFRG-UHFFFAOYSA-N
MW1138.31 g/mol
LogP18.02
Rot. Bonds12

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

2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 155447170) has the molecular formula C78H47N11 and a molecular weight of 1138.31 g/mol. Its IUPAC name is 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
PubChem CID155447170
Molecular FormulaC78H47N11
Molecular Weight1138.31 g/mol
Exact Mass1137.40
IUPAC Name2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C78H47N11/c79-48-58-35-19-21-37-61(58)65-45-60(68-47-67(50-23-7-1-8-24-50)81-72(82-68)51-25-9-2-10-26-51)46-66(62-38-22-20-36-59(62)49-80)71(65)89-69-41-39-56(77-85-73(52-27-11-3-12-28-52)83-74(86-77)53-29-13-4-14-30-53)43-63(69)64-44-57(40-42-70(64)89)78-87-75(54-31-15-5-16-32-54)84-76(88-78)55-33-17-6-18-34-55/h1-47H
InChIKeyUZRKKCKRMVGFRG-UHFFFAOYSA-N
XLogP18.02
TPSA155.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.31
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-[3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 153260817
2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155656677
2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155447179
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155447054
4-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155447505
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
2-[2-[3-[9-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-2-yl]-6-carbazol-9-ylcarbazol-9-yl]-3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167055280
2-[6-(2-cyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357625
3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 155656495
2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 155446470
2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447205
2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155463317

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The IUPAC name of 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (CID 155447170) is 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The InChIKey is UZRKKCKRMVGFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47N11/c79-48-58-35-19-21-37-61(58)65-45-60(68-47-67(50-23-7-1-8-24-50)81-72(82-68)51-25-9-2-10-26-51)46-66(62-38-22-20-36-59(62)49-80)71(65)89-69-41-39-56(77-85-73(52-27-11-3-12-28-52)83-74(86-77)53-29-13-4-14-30-53)43-63(69)64-44-57(40-42-70(64)89)78-87-75(54-31-15-5-16-32-54)84-76(88-78)55-33-17-6-18-34-55/h1-47H.
What are the key properties of 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 1138.31 g/mol, XLogP of 18.02, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 155447170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).