2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate

C36H24N2O2 — CID 102599851

IUPAC2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate
SMILESO=c1c(N(c2ccccc2)c2ccc3ccccc3c2)c([O-])/c1=[N+](\c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C36H24N2O2/c39-35-33(37(29-15-3-1-4-16-29)31-21-19-25-11-7-9-13-27(25)23-31)36(40)34(35)38(30-17-5-2-6-18-30)32-22-20-26-12-8-10-14-28(26)24-32/h1-24H
InChIKeyRQOJXRTVNMTETK-UHFFFAOYSA-N
MW516.60 g/mol
LogP7.21
Rot. Bonds5

About 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate

2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate (PubChem CID 102599851) has the molecular formula C36H24N2O2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate
PubChem CID102599851
Molecular FormulaC36H24N2O2
Molecular Weight516.60 g/mol
Exact Mass516.18
IUPAC Name2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate
SMILESO=c1c(N(c2ccccc2)c2ccc3ccccc3c2)c([O-])/c1=[N+](\c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C36H24N2O2/c39-35-33(37(29-15-3-1-4-16-29)31-21-19-25-11-7-9-13-27(25)23-31)36(40)34(35)38(30-17-5-2-6-18-30)32-22-20-26-12-8-10-14-28(26)24-32/h1-24H
InChIKeyRQOJXRTVNMTETK-UHFFFAOYSA-N
XLogP7.21
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 58905935
N,N-bis[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]naphthalen-2-amine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 160607838
N-naphthalen-2-yl-N-phenylnitramide
CID 135221117
12,12,20,20-tetramethyl-2-N,16-N-dinaphthalen-2-yl-2-N,16-N-diphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene-2,16-diamine
CID 89061931
10-N-naphthalen-2-yl-10-N-phenylanthracene-9,10-diamine
CID 91020941
bis[4,6-bis(N-naphthalen-2-ylanilino)-1,3,5-triazin-2-yl]methanone
CID 58299107
4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 161230794
[3-(N-naphthalen-2-ylanilino)phenyl]boronic acid
CID 171727559
2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
CID 137295891
N-[4-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 59029881
2-N,5-N-dinaphthalen-2-yl-2-N,5-N-diphenylfuran-2,5-diamine
CID 139844355
N-(4-methoxyphenyl)-N-phenylnaphthalen-2-amine
CID 15905236

Frequently Asked Questions

What is the IUPAC name of 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate (CID 102599851) is 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate is O=c1c(N(c2ccccc2)c2ccc3ccccc3c2)c([O-])/c1=[N+](\c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate?
The InChIKey is RQOJXRTVNMTETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O2/c39-35-33(37(29-15-3-1-4-16-29)31-21-19-25-11-7-9-13-27(25)23-31)36(40)34(35)38(30-17-5-2-6-18-30)32-22-20-26-12-8-10-14-28(26)24-32/h1-24H.
What are the key properties of 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate?
2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate has a molecular weight of 516.60 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-naphthalen-2-ylanilino)-4-[naphthalen-2-yl(phenyl)azaniumylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 102599851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).