4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile

C42H24N6 — CID 140769550

IUPAC4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cnccc1-c1cccc(-c2cc(-c3cccc(-c4ccncc4C#N)c3)cc(-c3cccc(-c4ccncc4C#N)c3)c2)c1
InChIInChI=1S/C42H24N6/c1-45-42-27-48-16-13-41(42)33-10-4-7-30(19-33)36-21-34(28-5-2-8-31(17-28)39-11-14-46-25-37(39)23-43)20-35(22-36)29-6-3-9-32(18-29)40-12-15-47-26-38(40)24-44/h2-22,25-27H
InChIKeyRYLXXCFNGXNPAM-UHFFFAOYSA-N
MW612.70 g/mol
LogP10.17
Rot. Bonds6

About 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile

4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile (PubChem CID 140769550) has the molecular formula C42H24N6 and a molecular weight of 612.70 g/mol. Its IUPAC name is 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile
PubChem CID140769550
Molecular FormulaC42H24N6
Molecular Weight612.70 g/mol
Exact Mass612.21
IUPAC Name4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cnccc1-c1cccc(-c2cc(-c3cccc(-c4ccncc4C#N)c3)cc(-c3cccc(-c4ccncc4C#N)c3)c2)c1
InChIInChI=1S/C42H24N6/c1-45-42-27-48-16-13-41(42)33-10-4-7-30(19-33)36-21-34(28-5-2-8-31(17-28)39-11-14-46-25-37(39)23-43)20-35(22-36)29-6-3-9-32(18-29)40-12-15-47-26-38(40)24-44/h2-22,25-27H
InChIKeyRYLXXCFNGXNPAM-UHFFFAOYSA-N
XLogP10.17
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
CID 168808000
2-carbazol-9-yl-4-[4-(2-carbazol-9-yl-3-isocyanophenyl)-3-pyridinyl]benzonitrile
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2,5-dipyridin-3-ylbenzonitrile
CID 46316425
4-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543067
3-[9-[4-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 159348703
1-isocyano-2-(3-phenylphenyl)benzene
CID 91252150
4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]pyridine-3-carbonitrile
CID 146543545
2-tert-butyl-4-(3-cyano-4-pyridinyl)benzoic acid
CID 172774390
4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile
CID 118397889
3-(3-nitro-4-pyridinyl)benzonitrile
CID 131871869
2-isocyano-4-(5-phenyl-2-pyridinyl)benzonitrile
CID 168821775
3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]benzonitrile
CID 153455519

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile (CID 140769550) is 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile is [C-]#[N+]c1cnccc1-c1cccc(-c2cc(-c3cccc(-c4ccncc4C#N)c3)cc(-c3cccc(-c4ccncc4C#N)c3)c2)c1.
What is the InChIKey of 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is RYLXXCFNGXNPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c1-45-42-27-48-16-13-41(42)33-10-4-7-30(19-33)36-21-34(28-5-2-8-31(17-28)39-11-14-46-25-37(39)23-43)20-35(22-36)29-6-3-9-32(18-29)40-12-15-47-26-38(40)24-44/h2-22,25-27H.
What are the key properties of 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile?
4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 612.70 g/mol, XLogP of 10.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140769550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).