4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

C46H26N8 — CID 155646815

IUPAC4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C46H26N8/c1-48-33-10-6-9-29(23-33)36-27-43(53-39-13-4-2-11-34(39)37-24-30(15-17-41(37)53)45-49-19-7-20-50-45)32(28-47)26-44(36)54-40-14-5-3-12-35(40)38-25-31(16-18-42(38)54)46-51-21-8-22-52-46/h2-27H
InChIKeySODQUGPNKYJBMF-UHFFFAOYSA-N
MW690.77 g/mol
LogP10.88
Rot. Bonds5

About 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 155646815) has the molecular formula C46H26N8 and a molecular weight of 690.77 g/mol. Its IUPAC name is 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID155646815
Molecular FormulaC46H26N8
Molecular Weight690.77 g/mol
Exact Mass690.23
IUPAC Name4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C46H26N8/c1-48-33-10-6-9-29(23-33)36-27-43(53-39-13-4-2-11-34(39)37-24-30(15-17-41(37)53)45-49-19-7-20-50-45)32(28-47)26-44(36)54-40-14-5-3-12-35(40)38-25-31(16-18-42(38)54)46-51-21-8-22-52-46/h2-27H
InChIKeySODQUGPNKYJBMF-UHFFFAOYSA-N
XLogP10.88
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.77
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 155647013
4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 148646626
2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502046
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
9-[4-(3-isocyanophenyl)-5-(2-pyrimidin-2-ylcarbazol-9-yl)-2-pyridinyl]-2-pyrimidin-2-ylcarbazole
CID 153486503
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 154603143
2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile;4-(2,6-difluorophenyl)-2,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-(2,6-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 157252069
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 154603260
3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 154603006
4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 154959931
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846740

Frequently Asked Questions

What is the IUPAC name of 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 155646815) is 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1.
What is the InChIKey of 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is SODQUGPNKYJBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N8/c1-48-33-10-6-9-29(23-33)36-27-43(53-39-13-4-2-11-34(39)37-24-30(15-17-41(37)53)45-49-19-7-20-50-45)32(28-47)26-44(36)54-40-14-5-3-12-35(40)38-25-31(16-18-42(38)54)46-51-21-8-22-52-46/h2-27H.
What are the key properties of 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 690.77 g/mol, XLogP of 10.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 155646815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).