N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine

C42H32N2 — CID 167249931

IUPACN'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine
SMILESNC(N/C(=C\Cc1ccc2c(ccc3ccccc32)c1)c1c2ccccc2cc2ccc3ccccc3c12)c1ccccc1
InChIInChI=1S/C42H32N2/c43-42(31-12-2-1-3-13-31)44-39(25-19-28-18-24-36-33(26-28)22-20-29-10-4-7-15-35(29)36)41-38-17-9-6-14-32(38)27-34-23-21-30-11-5-8-16-37(30)40(34)41/h1-18,20-27,42,44H,19,43H2/b39-25-
InChIKeyZOIMOQYRJPARMF-BZFSWPTRSA-N
MW564.73 g/mol
LogP10.28
Rot. Bonds6

About N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine

N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine (PubChem CID 167249931) has the molecular formula C42H32N2 and a molecular weight of 564.73 g/mol. Its IUPAC name is N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine
PubChem CID167249931
Molecular FormulaC42H32N2
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC NameN'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine
SMILESNC(N/C(=C\Cc1ccc2c(ccc3ccccc32)c1)c1c2ccccc2cc2ccc3ccccc3c12)c1ccccc1
InChIInChI=1S/C42H32N2/c43-42(31-12-2-1-3-13-31)44-39(25-19-28-18-24-36-33(26-28)22-20-29-10-4-7-15-35(29)36)41-38-17-9-6-14-32(38)27-34-23-21-30-11-5-8-16-37(30)40(34)41/h1-18,20-27,42,44H,19,43H2/b39-25-
InChIKeyZOIMOQYRJPARMF-BZFSWPTRSA-N
XLogP10.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine
CID 174308735
N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline
CID 167250146
N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
CID 167252269
N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine
CID 167249929
N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174310633
N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(4-phenylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174307989
2-oxo-2-pentaphen-13-ylacetaldehyde
CID 174594406
[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 23876740
2-chrysen-2-ylethanol
CID 87369474
N'-[(Z)-3-cyclohexa-1,3-dien-1-yl-1-phenylprop-1-enyl]-1-[5-(methylamino)-6-phenylphenanthren-2-yl]methanediamine
CID 145303314
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
CID 167252128

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine (CID 167249931) is N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine is NC(N/C(=C\Cc1ccc2c(ccc3ccccc32)c1)c1c2ccccc2cc2ccc3ccccc3c12)c1ccccc1.
What is the InChIKey of N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine?
The InChIKey is ZOIMOQYRJPARMF-BZFSWPTRSA-N. The full InChI is InChI=1S/C42H32N2/c43-42(31-12-2-1-3-13-31)44-39(25-19-28-18-24-36-33(26-28)22-20-29-10-4-7-15-35(29)36)41-38-17-9-6-14-32(38)27-34-23-21-30-11-5-8-16-37(30)40(34)41/h1-18,20-27,42,44H,19,43H2/b39-25-.
What are the key properties of N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine?
N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine has a molecular weight of 564.73 g/mol, XLogP of 10.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 167249931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).