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

C44H26N8 — CID 146546458

IUPAC4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)ncc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc1
InChIInChI=1S/C44H26N8/c45-26-28-11-13-29(14-12-28)34-25-42(52-38-10-4-2-8-33(38)36-24-31(16-18-40(36)52)44-48-21-6-22-49-44)50-27-41(34)51-37-9-3-1-7-32(37)35-23-30(15-17-39(35)51)43-46-19-5-20-47-43/h1-25,27H
InChIKeyUUOZEHOXEVHBFO-UHFFFAOYSA-N
MW666.75 g/mol
LogP9.73
Rot. Bonds5

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

4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile (PubChem CID 146546458) has the molecular formula C44H26N8 and a molecular weight of 666.75 g/mol. Its IUPAC name is 4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
PubChem CID146546458
Molecular FormulaC44H26N8
Molecular Weight666.75 g/mol
Exact Mass666.23
IUPAC Name4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)ncc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc1
InChIInChI=1S/C44H26N8/c45-26-28-11-13-29(14-12-28)34-25-42(52-38-10-4-2-8-33(38)36-24-31(16-18-40(36)52)44-48-21-6-22-49-44)50-27-41(34)51-37-9-3-1-7-32(37)35-23-30(15-17-39(35)51)43-46-19-5-20-47-43/h1-25,27H
InChIKeyUUOZEHOXEVHBFO-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-[2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146543862
3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142452279
2-[9-[4-(4-cyanophenyl)-5-[2-(2-cyanophenyl)carbazol-9-yl]-2-pyridinyl]carbazol-2-yl]benzonitrile
CID 142452311
4-[2,5-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146543732
4-[2,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546432
4-[2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)-4-pyridinyl]benzonitrile
CID 146546450
3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146394115
4-[2,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146543869
3-[2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544320
2-[2,5-bis(2-methylcarbazol-9-yl)-4-pyridinyl]benzonitrile;3-[2,5-bis(2-methylcarbazol-9-yl)-4-pyridinyl]benzonitrile;4-[2,5-bis(2-methylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 158854072
2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142452327
4-[3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 142452373

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The IUPAC name of 4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile (CID 146546458) is 4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)ncc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc1.
What is the InChIKey of 4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
The InChIKey is UUOZEHOXEVHBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N8/c45-26-28-11-13-29(14-12-28)34-25-42(52-38-10-4-2-8-33(38)36-24-31(16-18-40(36)52)44-48-21-6-22-49-44)50-27-41(34)51-37-9-3-1-7-32(37)35-23-30(15-17-39(35)51)43-46-19-5-20-47-43/h1-25,27H.
What are the key properties of 4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile?
4-[2,5-bis(3-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-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 146546458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).