2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine

C29H26N2 — CID 145083133

IUPAC2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine
SMILESC=C(/C=C\C)N(c1cccc(-c2cccc(-c3ccccc3)c2)c1)c1ccccc1N
InChIInChI=1S/C29H26N2/c1-3-11-22(2)31(29-19-8-7-18-28(29)30)27-17-10-16-26(21-27)25-15-9-14-24(20-25)23-12-5-4-6-13-23/h3-21H,2,30H2,1H3/b11-3-
InChIKeyWEYVUROMXKHQDD-JYOAFUTRSA-N
MW402.54 g/mol
LogP7.83
Rot. Bonds6

About 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine

2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine (PubChem CID 145083133) has the molecular formula C29H26N2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine
PubChem CID145083133
Molecular FormulaC29H26N2
Molecular Weight402.54 g/mol
Exact Mass402.21
IUPAC Name2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine
SMILESC=C(/C=C\C)N(c1cccc(-c2cccc(-c3ccccc3)c2)c1)c1ccccc1N
InChIInChI=1S/C29H26N2/c1-3-11-22(2)31(29-19-8-7-18-28(29)30)27-17-10-16-26(21-27)25-15-9-14-24(20-25)23-12-5-4-6-13-23/h3-21H,2,30H2,1H3/b11-3-
InChIKeyWEYVUROMXKHQDD-JYOAFUTRSA-N
XLogP7.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N-bis[(3Z)-penta-1,3-dien-2-yl]-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalene-1,4-diamine
CID 143477598
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
CID 89044983
2-(N-acetyl-3-phenylanilino)benzamide
CID 90461345
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
CID 134219934
ethane;ethene;N-methyl-N,3-diphenylaniline;prop-1-ene
CID 142288143
N-phenyl-3-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline
CID 166591076
N-[(3Z)-4-(2-methylphenyl)buta-1,3-dien-2-yl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 138488760
1-methyl-3-(3-phenylphenyl)benzene;prop-1-ene
CID 142561273
bis(1,3-diphenylbenzene);ethane
CID 144938975
N-[3-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-[(2E,6Z)-4,5-dimethylideneocta-2,6-dien-2-yl]-3-phenylaniline
CID 140711456
N-(7-ethylidenedeca-1,3,5,8-tetraen-4-yl)-13-methylidene-N-phenyl-14-[2-(N-(3-phenylphenyl)anilino)prop-2-enylidene]-8,15-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-5-amine
CID 123458976

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine (CID 145083133) is 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine is C=C(/C=C\C)N(c1cccc(-c2cccc(-c3ccccc3)c2)c1)c1ccccc1N.
What is the InChIKey of 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine?
The InChIKey is WEYVUROMXKHQDD-JYOAFUTRSA-N. The full InChI is InChI=1S/C29H26N2/c1-3-11-22(2)31(29-19-8-7-18-28(29)30)27-17-10-16-26(21-27)25-15-9-14-24(20-25)23-12-5-4-6-13-23/h3-21H,2,30H2,1H3/b11-3-.
What are the key properties of 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine?
2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine has a molecular weight of 402.54 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3Z)-penta-1,3-dien-2-yl]-2-N-[3-(3-phenylphenyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 145083133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).