4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile

C49H29N5 — CID 140775805

IUPAC4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C49H29N5/c1-51-38-23-19-33(20-24-38)37-29-44(34-17-15-32(31-50)16-18-34)52-49(30-37)54-46-14-8-6-12-41(46)43-28-36(22-26-48(43)54)35-21-25-47-42(27-35)40-11-5-7-13-45(40)53(47)39-9-3-2-4-10-39/h2-30H
InChIKeyRSDORDTWYKQZFR-UHFFFAOYSA-N
MW687.81 g/mol
LogP12.70
Rot. Bonds5

About 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile

4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile (PubChem CID 140775805) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile
PubChem CID140775805
Molecular FormulaC49H29N5
Molecular Weight687.81 g/mol
Exact Mass687.24
IUPAC Name4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C49H29N5/c1-51-38-23-19-33(20-24-38)37-29-44(34-17-15-32(31-50)16-18-34)52-49(30-37)54-46-14-8-6-12-41(46)43-28-36(22-26-48(43)54)35-21-25-47-42(27-35)40-11-5-7-13-45(40)53(47)39-9-3-2-4-10-39/h2-30H
InChIKeyRSDORDTWYKQZFR-UHFFFAOYSA-N
XLogP12.70
TPSA50.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(3,6-diphenylcarbazol-9-yl)-4-phenyl-2-pyridinyl]benzonitrile
CID 118543563
3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 123726711
4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;9-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]carbazole;2-[4-[3-[6-(4-isocyanophenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163515421
4-[2-chloro-6-[4-(9-phenylcarbazol-3-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144600879
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
CID 118259408
3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen
CID 157083627
4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 118259453
4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 158825384
4-[2-[3-[9-[4-[3-[3-[3-[9-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 118259418
4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile
CID 164744076
2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile (CID 140775805) is 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1.
What is the InChIKey of 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile?
The InChIKey is RSDORDTWYKQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c1-51-38-23-19-33(20-24-38)37-29-44(34-17-15-32(31-50)16-18-34)52-49(30-37)54-46-14-8-6-12-41(46)43-28-36(22-26-48(43)54)35-21-25-47-42(27-35)40-11-5-7-13-45(40)53(47)39-9-3-2-4-10-39/h2-30H.
What are the key properties of 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile?
4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile has a molecular weight of 687.81 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 140775805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).