4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile

C44H26N8 — CID 142452373

IUPAC4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)cncc2-n2c3ccccc3c3ccc(-c4ncccn4)cc32)cc1
InChIInChI=1S/C44H26N8/c45-25-28-11-13-29(14-12-28)42-40(51-36-9-3-1-7-32(36)34-17-15-30(23-38(34)51)43-47-19-5-20-48-43)26-46-27-41(42)52-37-10-4-2-8-33(37)35-18-16-31(24-39(35)52)44-49-21-6-22-50-44/h1-24,26-27H
InChIKeyWAWOWYHWASAMGZ-UHFFFAOYSA-N
MW666.75 g/mol
LogP9.73
Rot. Bonds5

About 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile

4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile (PubChem CID 142452373) has the molecular formula C44H26N8 and a molecular weight of 666.75 g/mol. Its IUPAC name is 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
PubChem CID142452373
Molecular FormulaC44H26N8
Molecular Weight666.75 g/mol
Exact Mass666.23
IUPAC Name4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)cncc2-n2c3ccccc3c3ccc(-c4ncccn4)cc32)cc1
InChIInChI=1S/C44H26N8/c45-25-28-11-13-29(14-12-28)42-40(51-36-9-3-1-7-32(36)34-17-15-30(23-38(34)51)43-47-19-5-20-48-43)26-46-27-41(42)52-37-10-4-2-8-33(37)35-18-16-31(24-39(35)52)44-49-21-6-22-50-44/h1-24,26-27H
InChIKeyWAWOWYHWASAMGZ-UHFFFAOYSA-N
XLogP9.73
TPSA98.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546476
2-[9-[5-[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-3-pyridinyl]-7-(2-cyanophenyl)carbazol-2-yl]benzonitrile
CID 166057505
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546484
4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile;4-[3,5-bis(2,7-diphenylcarbazol-9-yl)-4-pyridinyl]benzonitrile;4-[3,5-bis(2-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile;4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 159435033
4-[3,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544200
4-[3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile;4-[3,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile;4-[3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 160846267
4-[3,5-bis[2,7-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile;4-[3,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile;4-[3,5-bis[2-(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 165071052
4-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544354
4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146238092
4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546458
3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153486386
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-pyridin-4-ylphenyl]carbazole-2-carbonitrile
CID 134292628

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The IUPAC name of 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile (CID 142452373) is 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile is N#Cc1ccc(-c2c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)cncc2-n2c3ccccc3c3ccc(-c4ncccn4)cc32)cc1.
What is the InChIKey of 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The InChIKey is WAWOWYHWASAMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N8/c45-25-28-11-13-29(14-12-28)42-40(51-36-9-3-1-7-32(36)34-17-15-30(23-38(34)51)43-47-19-5-20-48-43)26-46-27-41(42)52-37-10-4-2-8-33(37)35-18-16-31(24-39(35)52)44-49-21-6-22-50-44/h1-24,26-27H.
What are the key properties of 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile has a molecular weight of 666.75 g/mol, XLogP of 9.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 142452373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).