2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline

C37H23N3 — CID 162490367

IUPAC2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4nc(-c5cccc6ccccc56)c5ccccc5n4)cc3)cc2)cc1
InChIInChI=1S/C37H23N3/c1-38-31-23-21-28(22-24-31)26-15-13-25(14-16-26)27-17-19-30(20-18-27)37-39-35-12-5-4-10-34(35)36(40-37)33-11-6-8-29-7-2-3-9-32(29)33/h2-24H
InChIKeyWSZFFCKPUXKZNY-UHFFFAOYSA-N
MW509.61 g/mol
LogP10.00
Rot. Bonds4

About 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline

2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline (PubChem CID 162490367) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline.

Molecular Properties

Compound Name2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline
PubChem CID162490367
Molecular FormulaC37H23N3
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC Name2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4nc(-c5cccc6ccccc56)c5ccccc5n4)cc3)cc2)cc1
InChIInChI=1S/C37H23N3/c1-38-31-23-21-28(22-24-31)26-15-13-25(14-16-26)27-17-19-30(20-18-27)37-39-35-12-5-4-10-34(35)36(40-37)33-11-6-8-29-7-2-3-9-32(29)33/h2-24H
InChIKeyWSZFFCKPUXKZNY-UHFFFAOYSA-N
XLogP10.00
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline
CID 176848086
6-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665212
2-[4-[8-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140848189
5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile
CID 162490304
2-(3-chlorophenyl)-4-naphthalen-1-ylquinazoline
CID 139365483
[2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid
CID 164839265
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164766402
4-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 147782401
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-1-ylphenyl]phenyl]-2-phenylquinazoline
CID 170025825
9-[4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393056
4-[4-[4-[4-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 162490340
2-[3-[8-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[8-[4-(4-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[8-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165006967

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline?
The IUPAC name of 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline (CID 162490367) is 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline.
What is the SMILES notation for 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline?
The canonical SMILES for 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline is [C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4nc(-c5cccc6ccccc56)c5ccccc5n4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline?
The InChIKey is WSZFFCKPUXKZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-38-31-23-21-28(22-24-31)26-15-13-25(14-16-26)27-17-19-30(20-18-27)37-39-35-12-5-4-10-34(35)36(40-37)33-11-6-8-29-7-2-3-9-32(29)33/h2-24H.
What are the key properties of 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline?
2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline has a molecular weight of 509.61 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline is sourced from PubChem (CID 162490367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).