4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile

C42H24N4 — CID 58771637

IUPAC4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc4ccc(-c5ccc(-c6ccc(C#N)cc6)c6ccccc56)nc4n3)c3ccccc23)cc1
InChIInChI=1S/C42H24N4/c1-44-31-18-14-29(15-19-31)33-21-23-39(37-9-5-3-7-35(33)37)41-25-17-30-16-24-40(45-42(30)46-41)38-22-20-32(34-6-2-4-8-36(34)38)28-12-10-27(26-43)11-13-28/h2-25H
InChIKeyRHDFXYNXZQLRPF-UHFFFAOYSA-N
MW584.68 g/mol
LogP11.03
Rot. Bonds4

About 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile

4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile (PubChem CID 58771637) has the molecular formula C42H24N4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile
PubChem CID58771637
Molecular FormulaC42H24N4
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc4ccc(-c5ccc(-c6ccc(C#N)cc6)c6ccccc56)nc4n3)c3ccccc23)cc1
InChIInChI=1S/C42H24N4/c1-44-31-18-14-29(15-19-31)33-21-23-39(37-9-5-3-7-35(33)37)41-25-17-30-16-24-40(45-42(30)46-41)38-22-20-32(34-6-2-4-8-36(34)38)28-12-10-27(26-43)11-13-28/h2-25H
InChIKeyRHDFXYNXZQLRPF-UHFFFAOYSA-N
XLogP11.03
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 89027091
4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile
CID 140615347
5-[6-[4-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]naphthalen-1-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 140769229
4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
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6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 58478021
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
2-[6-[7-(4-isocyanophenyl)naphthalen-2-yl]naphthalen-1-yl]quinazoline;4-[6-(5-quinazolin-2-ylnaphthalen-2-yl)naphthalen-1-yl]benzonitrile;4-[6-(5-quinazolin-2-ylnaphthalen-2-yl)naphthalen-2-yl]benzonitrile
CID 157054121
4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile
CID 140736027

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile?
The IUPAC name of 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile (CID 58771637) is 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3ccc4ccc(-c5ccc(-c6ccc(C#N)cc6)c6ccccc56)nc4n3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile?
The InChIKey is RHDFXYNXZQLRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4/c1-44-31-18-14-29(15-19-31)33-21-23-39(37-9-5-3-7-35(33)37)41-25-17-30-16-24-40(45-42(30)46-41)38-22-20-32(34-6-2-4-8-36(34)38)28-12-10-27(26-43)11-13-28/h2-25H.
What are the key properties of 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile?
4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile has a molecular weight of 584.68 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 58771637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).