1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine

C55H55NO — CID 145421749

IUPAC1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine
SMILESC=C1/C=C\C=C/C/C=C(/c2ccc(C(=C/C)/C=C(\c3ccccc3)c3cccc(-c4cccc(C)c4)c3)cc2)O1.CC.CC(N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34O.C14H15N.C2H6/c1-4-31(32-22-24-34(25-23-32)39-21-11-6-5-8-15-30(3)40-39)28-38(33-16-9-7-10-17-33)37-20-13-19-36(27-37)35-18-12-14-29(2)26-35;1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2/h4-10,12-28H,3,11H2,1-2H3;2-11H,15H2,1H3;1-2H3/b6-5-,15-8-,31-4+,38-28+,39-21-;;
InChIKeyBIGRXRWPJQFVRS-STIIQSAVSA-N
MW746.05 g/mol
LogP14.52
Rot. Bonds8

About 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine

1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine (PubChem CID 145421749) has the molecular formula C55H55NO and a molecular weight of 746.05 g/mol. Its IUPAC name is 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine.

Molecular Properties

Compound Name1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine
PubChem CID145421749
Molecular FormulaC55H55NO
Molecular Weight746.05 g/mol
Exact Mass745.43
IUPAC Name1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine
SMILESC=C1/C=C\C=C/C/C=C(/c2ccc(C(=C/C)/C=C(\c3ccccc3)c3cccc(-c4cccc(C)c4)c3)cc2)O1.CC.CC(N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34O.C14H15N.C2H6/c1-4-31(32-22-24-34(25-23-32)39-21-11-6-5-8-15-30(3)40-39)28-38(33-16-9-7-10-17-33)37-20-13-19-36(27-37)35-18-12-14-29(2)26-35;1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2/h4-10,12-28H,3,11H2,1-2H3;2-11H,15H2,1H3;1-2H3/b6-5-,15-8-,31-4+,38-28+,39-21-;;
InChIKeyBIGRXRWPJQFVRS-STIIQSAVSA-N
XLogP14.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.05
LogP ≤ 514.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine with MolForge

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Related Compounds

4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene
CID 145272582
(1E,3E,5Z,7E,9E,11Z)-10-[3-[(3Z,5Z)-2-methylidene-7H-1-benzoxonin-11-yl]phenyl]-4-phenyl-12-(4-phenylphenyl)dodeca-1,3,5,7,9,11-hexaen-1-amine
CID 145280401
(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
1-methyl-3-(1-phenylprop-1-enyl)benzene
CID 54065155
(E)-3-[3-[(Z,1Z)-1-cyclohexa-2,4-dien-1-ylidenebut-2-enyl]phenyl]-3-[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-1-(3-phenylphenyl)prop-2-en-1-amine
CID 144746017
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
4,4-bis(3-methylphenyl)but-3-en-2-amine
CID 12821410
ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene
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ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine?
The IUPAC name of 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine (CID 145421749) is 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine.
What is the SMILES notation for 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine?
The canonical SMILES for 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine is C=C1/C=C\C=C/C/C=C(/c2ccc(C(=C/C)/C=C(\c3ccccc3)c3cccc(-c4cccc(C)c4)c3)cc2)O1.CC.CC(N)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine?
The InChIKey is BIGRXRWPJQFVRS-STIIQSAVSA-N. The full InChI is InChI=1S/C39H34O.C14H15N.C2H6/c1-4-31(32-22-24-34(25-23-32)39-21-11-6-5-8-15-30(3)40-39)28-38(33-16-9-7-10-17-33)37-20-13-19-36(27-37)35-18-12-14-29(2)26-35;1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2/h4-10,12-28H,3,11H2,1-2H3;2-11H,15H2,1H3;1-2H3/b6-5-,15-8-,31-4+,38-28+,39-21-;;.
What are the key properties of 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine?
1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine has a molecular weight of 746.05 g/mol, XLogP of 14.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine is sourced from PubChem (CID 145421749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).