2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile

C42H25N5 — CID 140769156

IUPAC2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile
SMILES[C-]#[N+]c1ccnc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6cc(C#N)ccn6)cc5)ccc3n4-c3ccccc3)cc2)c1
InChIInChI=1S/C42H25N5/c1-44-35-20-22-46-40(26-35)32-13-9-30(10-14-32)34-16-18-42-38(25-34)37-24-33(15-17-41(37)47(42)36-5-3-2-4-6-36)29-7-11-31(12-8-29)39-23-28(27-43)19-21-45-39/h2-26H
InChIKeyVZHVLLHJLVHGJI-UHFFFAOYSA-N
MW599.70 g/mol
LogP10.66
Rot. Bonds5

About 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile

2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 140769156) has the molecular formula C42H25N5 and a molecular weight of 599.70 g/mol. Its IUPAC name is 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile
PubChem CID140769156
Molecular FormulaC42H25N5
Molecular Weight599.70 g/mol
Exact Mass599.21
IUPAC Name2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile
SMILES[C-]#[N+]c1ccnc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6cc(C#N)ccn6)cc5)ccc3n4-c3ccccc3)cc2)c1
InChIInChI=1S/C42H25N5/c1-44-35-20-22-46-40(26-35)32-13-9-30(10-14-32)34-16-18-42-38(25-34)37-24-33(15-17-41(37)47(42)36-5-3-2-4-6-36)29-7-11-31(12-8-29)39-23-28(27-43)19-21-45-39/h2-26H
InChIKeyVZHVLLHJLVHGJI-UHFFFAOYSA-N
XLogP10.66
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 510.66
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

2-[7-(4-isocyano-2-pyridinyl)-9-phenylcarbazol-2-yl]pyridine-4-carbonitrile
CID 140769226
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161364432
6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile
CID 123176702
2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile
CID 140769539
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
2-(7-phenylbenzo[c]carbazol-10-yl)pyridine-4-carbonitrile
CID 118397617
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
4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 140775805
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-4-carbonitrile;4-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-2-carbonitrile;5-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-3-carbonitrile
CID 162039390
2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile
CID 140769444
3-(3-isocyano-5-phenylphenyl)-9-phenyl-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole;6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(3-triphenylsilylphenyl)carbazole-3-carbonitrile
CID 158088648
2-[7-(4-isocyano-2-pyridinyl)-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 140769533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile (CID 140769156) is 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile is [C-]#[N+]c1ccnc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6cc(C#N)ccn6)cc5)ccc3n4-c3ccccc3)cc2)c1.
What is the InChIKey of 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is VZHVLLHJLVHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5/c1-44-35-20-22-46-40(26-35)32-13-9-30(10-14-32)34-16-18-42-38(25-34)37-24-33(15-17-41(37)47(42)36-5-3-2-4-6-36)29-7-11-31(12-8-29)39-23-28(27-43)19-21-45-39/h2-26H.
What are the key properties of 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile?
2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 599.70 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 140769156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).