N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine

C37H35N3 — CID 145303314

IUPACN'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine
SMILESCNc1c(-c2ccccc2)ccc2ccc3cc(C(N)N/C(=C\CC4=CC=CCC4)c4ccccc4)ccc3c12
InChIInChI=1S/C37H35N3/c1-39-36-33(27-13-7-3-8-14-27)23-20-29-18-19-30-25-31(21-22-32(30)35(29)36)37(38)40-34(28-15-9-4-10-16-28)24-17-26-11-5-2-6-12-26/h2-5,7-11,13-16,18-25,37,39-40H,6,12,17,38H2,1H3/b34-24-
InChIKeyWQBAGWLIIDEGFP-BCJTWVECSA-N
MW521.71 g/mol
LogP8.96
Rot. Bonds8

About N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine

N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine (PubChem CID 145303314) has the molecular formula C37H35N3 and a molecular weight of 521.71 g/mol. Its IUPAC name is N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine.

Molecular Properties

Compound NameN'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine
PubChem CID145303314
Molecular FormulaC37H35N3
Molecular Weight521.71 g/mol
Exact Mass521.28
IUPAC NameN'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine
SMILESCNc1c(-c2ccccc2)ccc2ccc3cc(C(N)N/C(=C\CC4=CC=CCC4)c4ccccc4)ccc3c12
InChIInChI=1S/C37H35N3/c1-39-36-33(27-13-7-3-8-14-27)23-20-29-18-19-30-25-31(21-22-32(30)35(29)36)37(38)40-34(28-15-9-4-10-16-28)24-17-26-11-5-2-6-12-26/h2-5,7-11,13-16,18-25,37,39-40H,6,12,17,38H2,1H3/b34-24-
InChIKeyWQBAGWLIIDEGFP-BCJTWVECSA-N
XLogP8.96
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine
CID 167249931
N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174309497
diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine
CID 142452981
ethane;methanimine;1-methylcyclohexa-1,3-diene;(Z)-1-naphthalen-2-yl-N-[naphthalen-2-yl-[6-(1-phenylethyl)naphthalen-2-yl]methyl]prop-1-en-1-amine
CID 145390164
3-pentan-3-ylbenzo[c]phenanthrene
CID 123614492
N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174309499
4-[(E)-[cyclohexa-1,3-dien-1-yl(phenyl)hydrazinylidene]methyl]-N-methylaniline
CID 172945535
12-cyclohexa-1,3-dien-1-yl-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-phenylbenzo[10]annulene;1-ethylcyclohexa-1,3-diene;5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-phenylbenzo[10]annulene
CID 160843548
3-phenyl-6-(1-phenylethyl)phenanthren-4-amine
CID 145303219
2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
CID 142152565
N-[(E)-2-cyclohexa-1,3-dien-1-yl-1-phenylethenyl]butan-1-amine
CID 143156718
N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
CID 167252269

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine?
The IUPAC name of N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine (CID 145303314) is N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine.
What is the SMILES notation for N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine?
The canonical SMILES for N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine is CNc1c(-c2ccccc2)ccc2ccc3cc(C(N)N/C(=C\CC4=CC=CCC4)c4ccccc4)ccc3c12.
What is the InChIKey of N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine?
The InChIKey is WQBAGWLIIDEGFP-BCJTWVECSA-N. The full InChI is InChI=1S/C37H35N3/c1-39-36-33(27-13-7-3-8-14-27)23-20-29-18-19-30-25-31(21-22-32(30)35(29)36)37(38)40-34(28-15-9-4-10-16-28)24-17-26-11-5-2-6-12-26/h2-5,7-11,13-16,18-25,37,39-40H,6,12,17,38H2,1H3/b34-24-.
What are the key properties of N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine?
N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine has a molecular weight of 521.71 g/mol, XLogP of 8.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine is sourced from PubChem (CID 145303314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).