N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine

C42H32N2 — CID 167249929

IUPACN'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine
SMILESNC(NC(/C=C/c1c2ccccc2cc2ccc3ccccc3c12)c1cc2ccccc2c2ccccc12)c1ccccc1
InChIInChI=1S/C42H32N2/c43-42(29-13-2-1-3-14-29)44-40(39-27-31-16-6-7-17-33(31)36-20-10-11-21-37(36)39)25-24-38-34-18-8-5-15-30(34)26-32-23-22-28-12-4-9-19-35(28)41(32)38/h1-27,40,42,44H,43H2/b25-24+
InChIKeyAZCOPFDAZYGCNW-OCOZRVBESA-N
MW564.73 g/mol
LogP10.45
Rot. Bonds6

About N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine

N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine (PubChem CID 167249929) has the molecular formula C42H32N2 and a molecular weight of 564.73 g/mol. Its IUPAC name is N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine
PubChem CID167249929
Molecular FormulaC42H32N2
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC NameN'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine
SMILESNC(NC(/C=C/c1c2ccccc2cc2ccc3ccccc3c12)c1cc2ccccc2c2ccccc12)c1ccccc1
InChIInChI=1S/C42H32N2/c43-42(29-13-2-1-3-14-29)44-40(39-27-31-16-6-7-17-33(31)36-20-10-11-21-37(36)39)25-24-38-34-18-8-5-15-30(34)26-32-23-22-28-12-4-9-19-35(28)41(32)38/h1-27,40,42,44H,43H2/b25-24+
InChIKeyAZCOPFDAZYGCNW-OCOZRVBESA-N
XLogP10.45
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 ≤ 510.45
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'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine
CID 167249691
N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine
CID 167249931
(1-ethenylphenanthren-2-yl)-phenylmethanamine
CID 144681255
(1S)-1-phenanthren-9-ylbutan-1-amine
CID 171232433
(1R)-N-[(1R)-1-phenanthren-9-ylethyl]-1-phenylethanamine
CID 102238248
2-amino-2-phenanthren-9-ylethanol
CID 77130155
9-(3-bromoprop-1-enyl)anthracene
CID 169476418
(3S)-3-amino-3-phenanthren-9-ylpropan-1-ol
CID 171232475
(1R)-1-phenanthren-9-ylbutane-1,4-diamine
CID 171212804
(1S)-3-methyl-1-phenanthren-9-ylbutan-1-amine
CID 171232441
(3S)-3-amino-3-phenanthren-9-ylpropanenitrile;hydrochloride
CID 171260147
4-[3-[[[amino(phenyl)methyl]amino]-(benzo[a]anthracen-7-ylmethylideneamino)methyl]phenyl]benzonitrile
CID 174029511

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine (CID 167249929) is N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine is NC(NC(/C=C/c1c2ccccc2cc2ccc3ccccc3c12)c1cc2ccccc2c2ccccc12)c1ccccc1.
What is the InChIKey of N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine?
The InChIKey is AZCOPFDAZYGCNW-OCOZRVBESA-N. The full InChI is InChI=1S/C42H32N2/c43-42(29-13-2-1-3-14-29)44-40(39-27-31-16-6-7-17-33(31)36-20-10-11-21-37(36)39)25-24-38-34-18-8-5-15-30(34)26-32-23-22-28-12-4-9-19-35(28)41(32)38/h1-27,40,42,44H,43H2/b25-24+.
What are the key properties of N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine?
N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine has a molecular weight of 564.73 g/mol, XLogP of 10.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-benzo[a]anthracen-12-yl-1-phenanthren-9-ylprop-2-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 167249929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).