5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile

C54H31N11 — CID 174343958

IUPAC5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(C#N)c2)cn1
InChIInChI=1S/C54H31N11/c55-30-41-27-38(42-32-57-48(31-56)58-33-42)21-24-45(41)65-46-25-22-39(53-61-49(34-13-5-1-6-14-34)59-50(62-53)35-15-7-2-8-16-35)28-43(46)44-29-40(23-26-47(44)65)54-63-51(36-17-9-3-10-18-36)60-52(64-54)37-19-11-4-12-20-37/h1-29,32-33H
InChIKeyYCXOZHQUNSEKRC-UHFFFAOYSA-N
MW833.92 g/mol
LogP11.36
Rot. Bonds8

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

5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile (PubChem CID 174343958) has the molecular formula C54H31N11 and a molecular weight of 833.92 g/mol. Its IUPAC name is 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
PubChem CID174343958
Molecular FormulaC54H31N11
Molecular Weight833.92 g/mol
Exact Mass833.28
IUPAC Name5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(C#N)c2)cn1
InChIInChI=1S/C54H31N11/c55-30-41-27-38(42-32-57-48(31-56)58-33-42)21-24-45(41)65-46-25-22-39(53-61-49(34-13-5-1-6-14-34)59-50(62-53)35-15-7-2-8-16-35)28-43(46)44-29-40(23-26-47(44)65)54-63-51(36-17-9-3-10-18-36)60-52(64-54)37-19-11-4-12-20-37/h1-29,32-33H
InChIKeyYCXOZHQUNSEKRC-UHFFFAOYSA-N
XLogP11.36
TPSA155.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.92
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 174343939
5-[3-cyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]pyrimidine-2-carbonitrile
CID 174343626
5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170444642
5-[3-cyano-4-[2-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]pyrimidine-2-carbonitrile
CID 174343894
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(5-phenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 164744322
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476269
2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512928
2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419759
2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734578
2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508036
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile (CID 174343958) is 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile is N#Cc1ncc(-c2ccc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(C#N)c2)cn1.
What is the InChIKey of 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
The InChIKey is YCXOZHQUNSEKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N11/c55-30-41-27-38(42-32-57-48(31-56)58-33-42)21-24-45(41)65-46-25-22-39(53-61-49(34-13-5-1-6-14-34)59-50(62-53)35-15-7-2-8-16-35)28-43(46)44-29-40(23-26-47(44)65)54-63-51(36-17-9-3-10-18-36)60-52(64-54)37-19-11-4-12-20-37/h1-29,32-33H.
What are the key properties of 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile?
5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile has a molecular weight of 833.92 g/mol, XLogP of 11.36, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 174343958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).