(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine

C52H40N2 — CID 167252128

IUPAC(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
SMILESNC(/C=C(\NCc1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C52H40N2/c53-50(40-19-8-3-9-20-40)34-51(45-31-43(37-14-4-1-5-15-37)30-44(32-45)38-16-6-2-7-17-38)54-35-36-24-26-41(27-25-36)52-47-23-13-11-21-42(47)33-49-46-22-12-10-18-39(46)28-29-48(49)52/h1-34,50,54H,35,53H2/b51-34-
InChIKeyRLQVRTLMKSPFQE-QIESTHSTSA-N
MW692.91 g/mol
LogP12.98
Rot. Bonds9

About (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine

(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine (PubChem CID 167252128) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
PubChem CID167252128
Molecular FormulaC52H40N2
Molecular Weight692.91 g/mol
Exact Mass692.32
IUPAC Name(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
SMILESNC(/C=C(\NCc1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C52H40N2/c53-50(40-19-8-3-9-20-40)34-51(45-31-43(37-14-4-1-5-15-37)30-44(32-45)38-16-6-2-7-17-38)54-35-36-24-26-41(27-25-36)52-47-23-13-11-21-42(47)33-49-46-22-12-10-18-39(46)28-29-48(49)52/h1-34,50,54H,35,53H2/b51-34-
InChIKeyRLQVRTLMKSPFQE-QIESTHSTSA-N
XLogP12.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 512.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine
CID 167253559
N'-[(4-benzo[a]anthracen-7-ylphenyl)-[(4-naphthalen-2-ylphenyl)methylamino]methyl]-1-phenylmethanediamine
CID 167252193
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
7-(3,5-dinaphthalen-2-ylphenyl)benzo[a]anthracene;7-(3-naphthalen-2-ylphenyl)benzo[a]anthracene;7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[a]anthracene;7-(3-naphthalen-2-yl-5-phenylphenyl)benzo[a]anthracene
CID 158288300
7-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]benzo[a]anthracen-3-ol
CID 143552197
7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
CID 162703110
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130265141
N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
CID 167249846
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
11-(3-benzo[a]anthracen-7-yl-5-phenylphenyl)naphtho[2,1-b][1]benzofuran
CID 177072144
(Z)-N-[[2-methyl-5-(3-phenylphenyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]-1,3-diphenylprop-1-ene-1,3-diamine
CID 122591861

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine?
The IUPAC name of (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine (CID 167252128) is (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine is NC(/C=C(\NCc1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1.
What is the InChIKey of (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine?
The InChIKey is RLQVRTLMKSPFQE-QIESTHSTSA-N. The full InChI is InChI=1S/C52H40N2/c53-50(40-19-8-3-9-20-40)34-51(45-31-43(37-14-4-1-5-15-37)30-44(32-45)38-16-6-2-7-17-38)54-35-36-24-26-41(27-25-36)52-47-23-13-11-21-42(47)33-49-46-22-12-10-18-39(46)28-29-48(49)52/h1-34,50,54H,35,53H2/b51-34-.
What are the key properties of (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine?
(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine has a molecular weight of 692.91 g/mol, XLogP of 12.98, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine is sourced from PubChem (CID 167252128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).