(1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene

C55H51N3 — CID 142425214

IUPAC(1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene
SMILESCC(N)(c1ccccc1)c1ccc(-c2cccc3c(-c4ccc(C(/C=C(\N)c5ccccc5)=C/Cc5ccccc5)cc4)cccc23)cc1.Cc1ccccc1.[H]N=C
InChIInChI=1S/C47H40N2.C7H8.CH3N/c1-47(49,40-17-9-4-10-18-40)41-31-29-37(30-32-41)43-20-12-21-44-42(19-11-22-45(43)44)36-27-25-35(26-28-36)39(24-23-34-13-5-2-6-14-34)33-46(48)38-15-7-3-8-16-38;1-7-5-3-2-4-6-7;1-2/h2-22,24-33H,23,48-49H2,1H3;2-6H,1H3;2H,1H2/b39-24+,46-33-;;
InChIKeyDLPDPSZKXQCFHT-KZPKHCDNSA-N
MW754.03 g/mol
LogP13.28
Rot. Bonds9

About (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene

(1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene (PubChem CID 142425214) has the molecular formula C55H51N3 and a molecular weight of 754.03 g/mol. Its IUPAC name is (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene.

Molecular Properties

Compound Name(1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene
PubChem CID142425214
Molecular FormulaC55H51N3
Molecular Weight754.03 g/mol
Exact Mass753.41
IUPAC Name(1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene
SMILESCC(N)(c1ccccc1)c1ccc(-c2cccc3c(-c4ccc(C(/C=C(\N)c5ccccc5)=C/Cc5ccccc5)cc4)cccc23)cc1.Cc1ccccc1.[H]N=C
InChIInChI=1S/C47H40N2.C7H8.CH3N/c1-47(49,40-17-9-4-10-18-40)41-31-29-37(30-32-41)43-20-12-21-44-42(19-11-22-45(43)44)36-27-25-35(26-28-36)39(24-23-34-13-5-2-6-14-34)33-46(48)38-15-7-3-8-16-38;1-7-5-3-2-4-6-7;1-2/h2-22,24-33H,23,48-49H2,1H3;2-6H,1H3;2H,1H2/b39-24+,46-33-;;
InChIKeyDLPDPSZKXQCFHT-KZPKHCDNSA-N
XLogP13.28
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.03
LogP ≤ 513.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z,3E)-5-[4-(8-methylnaphthalen-1-yl)phenyl]-1,3-diphenylpenta-1,3-dien-1-amine
CID 142425146
(1Z,3E)-1,5-diphenyl-3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]penta-1,3-dien-1-amine
CID 142296330
(1Z,3E)-3-[4-[1-(1,2-diphenylethyl)naphthalen-2-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine
CID 146647346
(1Z,3E)-3-[2-[4-(aminomethyl)phenyl]naphthalen-1-yl]-1,5-diphenylpenta-1,3-dien-1-amine
CID 142425192
(1Z,3E)-1,5-diphenyl-3-[2-(2-triphenylen-2-ylphenyl)phenyl]penta-1,3-dien-1-amine
CID 142297675
(Z)-3-[4-[5-(4-benzhydrylphenyl)naphthalen-1-yl]phenyl]-1,3-diphenylprop-1-ene-1,3-diamine
CID 142425086
1-methyl-3-(5-methyl-3-phenylhexa-2,4-dienyl)benzene
CID 123209273
(1Z,3E)-3-[3-[3-[(E,1E)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-methylidenephenanthren-9-ylidene]but-2-en-2-yl]phenyl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine
CID 144803314
1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine
CID 145299888
(2E,4Z,6E,8Z)-9-methyl-1-(4-methylphenyl)-3-phenylundeca-2,4,6,8,10-pentaen-5-amine
CID 143239983
(Z)-1-[4-[1-[2-[4-[(2-benzylhydrazinyl)methyl]phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-3-phenylprop-1-en-1-amine
CID 145327197
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene?
The IUPAC name of (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene (CID 142425214) is (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene.
What is the SMILES notation for (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene?
The canonical SMILES for (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene is CC(N)(c1ccccc1)c1ccc(-c2cccc3c(-c4ccc(C(/C=C(\N)c5ccccc5)=C/Cc5ccccc5)cc4)cccc23)cc1.Cc1ccccc1.[H]N=C.
What is the InChIKey of (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene?
The InChIKey is DLPDPSZKXQCFHT-KZPKHCDNSA-N. The full InChI is InChI=1S/C47H40N2.C7H8.CH3N/c1-47(49,40-17-9-4-10-18-40)41-31-29-37(30-32-41)43-20-12-21-44-42(19-11-22-45(43)44)36-27-25-35(26-28-36)39(24-23-34-13-5-2-6-14-34)33-46(48)38-15-7-3-8-16-38;1-7-5-3-2-4-6-7;1-2/h2-22,24-33H,23,48-49H2,1H3;2-6H,1H3;2H,1H2/b39-24+,46-33-;;.
What are the key properties of (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene?
(1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene has a molecular weight of 754.03 g/mol, XLogP of 13.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene is sourced from PubChem (CID 142425214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).