4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine

C30H30N4 — CID 163414303

IUPAC4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine
SMILESC1=CCC(Nc2ccc(NC3=CCC(Nc4ccc(Nc5ccccc5)cc4)C=C3)cc2)C=C1
InChIInChI=1S/C30H30N4/c1-3-7-23(8-4-1)31-25-11-15-27(16-12-25)33-29-19-21-30(22-20-29)34-28-17-13-26(14-18-28)32-24-9-5-2-6-10-24/h1-9,11-19,21-22,24,29,31-34H,10,20H2
InChIKeyADBNXQVYHVOGBG-UHFFFAOYSA-N
MW446.60 g/mol
LogP7.46
Rot. Bonds8

About 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine

4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine (PubChem CID 163414303) has the molecular formula C30H30N4 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine
PubChem CID163414303
Molecular FormulaC30H30N4
Molecular Weight446.60 g/mol
Exact Mass446.25
IUPAC Name4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine
SMILESC1=CCC(Nc2ccc(NC3=CCC(Nc4ccc(Nc5ccccc5)cc4)C=C3)cc2)C=C1
InChIInChI=1S/C30H30N4/c1-3-7-23(8-4-1)31-25-11-15-27(16-12-25)33-29-19-21-30(22-20-29)34-28-17-13-26(14-18-28)32-24-9-5-2-6-10-24/h1-9,11-19,21-22,24,29,31-34H,10,20H2
InChIKeyADBNXQVYHVOGBG-UHFFFAOYSA-N
XLogP7.46
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

N,N'-Diphenyl-P-Phenylenediamine
CID 6319
N-Phenyl-p-phenylenediamine
CID 7564
1,4-Benzenediamine, N-(1,3-dimethylbutyl)-N'-phenyl-
CID 13101
N-isopropyl-N'-phenyl-p-phenylenediamine
CID 7573
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N1-Cyclohexyl-N4-phenyl-1,4-benzenediamine
CID 92093
N,N'-Diphenylethylenediamine
CID 67422
4-Benzeneazodiphenylamine
CID 7575
p-Aminodiphenylamine HCl
CID 75146
4,4'-Diaminodiphenylamine
CID 10841
N-Cyclohexylaniline
CID 74567
N-(1-Methylheptyl)-N'-phenyl-p-phenylenediamine
CID 85821

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine (CID 163414303) is 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine is C1=CCC(Nc2ccc(NC3=CCC(Nc4ccc(Nc5ccccc5)cc4)C=C3)cc2)C=C1.
What is the InChIKey of 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine?
The InChIKey is ADBNXQVYHVOGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4/c1-3-7-23(8-4-1)31-25-11-15-27(16-12-25)33-29-19-21-30(22-20-29)34-28-17-13-26(14-18-28)32-24-9-5-2-6-10-24/h1-9,11-19,21-22,24,29,31-34H,10,20H2.
What are the key properties of 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine?
4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine has a molecular weight of 446.60 g/mol, XLogP of 7.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-anilinoanilino)cyclohexa-1,5-dien-1-yl]-1-N-cyclohexa-2,4-dien-1-ylbenzene-1,4-diamine is sourced from PubChem (CID 163414303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).