(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine

C58H40N2 — CID 167253559

IUPAC(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine
SMILESNC(/C=C(\N=C\c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1c2ccccc2cc2c1ccc1ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H40N2/c59-55(43-28-26-40(27-29-43)39-12-2-1-3-13-39)36-56(58-50-21-11-7-17-46(50)35-54-48-19-9-5-15-42(48)31-33-52(54)58)60-37-38-22-24-44(25-23-38)57-49-20-10-6-16-45(49)34-53-47-18-8-4-14-41(47)30-32-51(53)57/h1-37,55H,59H2/b56-36-,60-37+
InChIKeyWLKIBQMDLOWGEK-NTFMXOIASA-N
MW764.97 g/mol
LogP15.10
Rot. Bonds7

About (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine

(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine (PubChem CID 167253559) has the molecular formula C58H40N2 and a molecular weight of 764.97 g/mol. Its IUPAC name is (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine
PubChem CID167253559
Molecular FormulaC58H40N2
Molecular Weight764.97 g/mol
Exact Mass764.32
IUPAC Name(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine
SMILESNC(/C=C(\N=C\c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1c2ccccc2cc2c1ccc1ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H40N2/c59-55(43-28-26-40(27-29-43)39-12-2-1-3-13-39)36-56(58-50-21-11-7-17-46(50)35-54-48-19-9-5-15-42(48)31-33-52(54)58)60-37-38-22-24-44(25-23-38)57-49-20-10-6-16-45(49)34-53-47-18-8-4-14-41(47)30-32-51(53)57/h1-37,55H,59H2/b56-36-,60-37+
InChIKeyWLKIBQMDLOWGEK-NTFMXOIASA-N
XLogP15.10
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 515.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
CID 167252128
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline
CID 174029539
N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide
CID 174029457
7-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]benzo[a]anthracen-3-ol
CID 143552197
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
N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
CID 167252269
3-(4-benzo[a]anthracen-7-ylphenyl)-9-phenylcarbazole
CID 121309011
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
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612

Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine?
The IUPAC name of (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) is (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine?
The canonical SMILES for (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine is NC(/C=C(\N=C\c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1)c1c2ccccc2cc2c1ccc1ccccc12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine?
The InChIKey is WLKIBQMDLOWGEK-NTFMXOIASA-N. The full InChI is InChI=1S/C58H40N2/c59-55(43-28-26-40(27-29-43)39-12-2-1-3-13-39)36-56(58-50-21-11-7-17-46(50)35-54-48-19-9-5-15-42(48)31-33-52(54)58)60-37-38-22-24-44(25-23-38)57-49-20-10-6-16-45(49)34-53-47-18-8-4-14-41(47)30-32-51(53)57/h1-37,55H,59H2/b56-36-,60-37+.
What are the key properties of (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine?
(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine has a molecular weight of 764.97 g/mol, XLogP of 15.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 167253559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).