N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline

C32H31N3 — CID 89258270

IUPACN-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
SMILESCC(=NN(C1=CCCC=C1)c1ccccc1)C1=CC=C(N(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H31N3/c1-26(33-35(31-18-10-4-11-19-31)32-20-12-5-13-21-32)27-22-24-30(25-23-27)34(28-14-6-2-7-15-28)29-16-8-3-9-17-29/h2-4,6-12,14-22,24H,5,13,23,25H2,1H3
InChIKeyOJAYHQDLLJLUKU-UHFFFAOYSA-N
MW457.62 g/mol
LogP8.55
Rot. Bonds7

About N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline

N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline (PubChem CID 89258270) has the molecular formula C32H31N3 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
PubChem CID89258270
Molecular FormulaC32H31N3
Molecular Weight457.62 g/mol
Exact Mass457.25
IUPAC NameN-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
SMILESCC(=NN(C1=CCCC=C1)c1ccccc1)C1=CC=C(N(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H31N3/c1-26(33-35(31-18-10-4-11-19-31)32-20-12-5-13-21-32)27-22-24-30(25-23-27)34(28-14-6-2-7-15-28)29-16-8-3-9-17-29/h2-4,6-12,14-22,24H,5,13,23,25H2,1H3
InChIKeyOJAYHQDLLJLUKU-UHFFFAOYSA-N
XLogP8.55
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The IUPAC name of N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline (CID 89258270) is N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The canonical SMILES for N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline is CC(=NN(C1=CCCC=C1)c1ccccc1)C1=CC=C(N(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
The InChIKey is OJAYHQDLLJLUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3/c1-26(33-35(31-18-10-4-11-19-31)32-20-12-5-13-21-32)27-22-24-30(25-23-27)34(28-14-6-2-7-15-28)29-16-8-3-9-17-29/h2-4,6-12,14-22,24H,5,13,23,25H2,1H3.
What are the key properties of N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline?
N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline has a molecular weight of 457.62 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(N-cyclohexa-1,5-dien-1-ylanilino)-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 89258270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).