4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine

C27H26N2 — CID 89086850

IUPAC4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine
SMILESC=C(c1ccccc1)N(C)c1cc(C2=CC=CCC2)c(-c2ccccc2)cc1N
InChIInChI=1S/C27H26N2/c1-20(21-12-6-3-7-13-21)29(2)27-19-25(23-16-10-5-11-17-23)24(18-26(27)28)22-14-8-4-9-15-22/h3-10,12-16,18-19H,1,11,17,28H2,2H3
InChIKeyWPBDNWTVTBGHBB-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.78
Rot. Bonds5

About 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine

4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine (PubChem CID 89086850) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine
PubChem CID89086850
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC Name4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine
SMILESC=C(c1ccccc1)N(C)c1cc(C2=CC=CCC2)c(-c2ccccc2)cc1N
InChIInChI=1S/C27H26N2/c1-20(21-12-6-3-7-13-21)29(2)27-19-25(23-16-10-5-11-17-23)24(18-26(27)28)22-14-8-4-9-15-22/h3-10,12-16,18-19H,1,11,17,28H2,2H3
InChIKeyWPBDNWTVTBGHBB-UHFFFAOYSA-N
XLogP6.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine (CID 89086850) is 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine is C=C(c1ccccc1)N(C)c1cc(C2=CC=CCC2)c(-c2ccccc2)cc1N.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine?
The InChIKey is WPBDNWTVTBGHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2/c1-20(21-12-6-3-7-13-21)29(2)27-19-25(23-16-10-5-11-17-23)24(18-26(27)28)22-14-8-4-9-15-22/h3-10,12-16,18-19H,1,11,17,28H2,2H3.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine?
4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine has a molecular weight of 378.52 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-2-N-methyl-5-phenyl-2-N-(1-phenylethenyl)benzene-1,2-diamine is sourced from PubChem (CID 89086850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).