(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

C49H41NO — CID 145280401

IUPAC(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
SMILESC=C1/C=C\C=C/Cc2cccc(-c3cccc(C(/C=C\c4ccc(-c5ccccc5)cc4)=C/C=C/C=C\C(=C/C=C/N)c4ccccc4)c3)c2O1
InChIInChI=1S/C49H41NO/c1-38-17-6-2-13-24-45-25-15-29-48(49(45)51-38)47-27-14-26-46(37-47)43(33-30-39-31-34-44(35-32-39)41-20-9-4-10-21-41)23-12-5-11-22-42(28-16-36-50)40-18-7-3-8-19-40/h2-23,25-37H,1,24,50H2/b12-5+,13-2-,17-6-,22-11-,33-30-,36-16+,42-28+,43-23+
InChIKeyDLNYDGADVHMKTK-YOFNNZAHSA-N
MW659.87 g/mol
LogP12.35
Rot. Bonds10

About (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

(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 (PubChem CID 145280401) has the molecular formula C49H41NO and a molecular weight of 659.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145280401
Molecular FormulaC49H41NO
Molecular Weight659.87 g/mol
Exact Mass659.32
IUPAC Name(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
SMILESC=C1/C=C\C=C/Cc2cccc(-c3cccc(C(/C=C\c4ccc(-c5ccccc5)cc4)=C/C=C/C=C\C(=C/C=C/N)c4ccccc4)c3)c2O1
InChIInChI=1S/C49H41NO/c1-38-17-6-2-13-24-45-25-15-29-48(49(45)51-38)47-27-14-26-46(37-47)43(33-30-39-31-34-44(35-32-39)41-20-9-4-10-21-41)23-12-5-11-22-42(28-16-36-50)40-18-7-3-8-19-40/h2-23,25-37H,1,24,50H2/b12-5+,13-2-,17-6-,22-11-,33-30-,36-16+,42-28+,43-23+
InChIKeyDLNYDGADVHMKTK-YOFNNZAHSA-N
XLogP12.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-[2-[(3E,5E,7Z)-6-methyl-2-[4-[(3Z,5Z)-2-methylidene-7H-1-benzoxonin-11-yl]phenyl]nona-1,3,5,7-tetraen-4-yl]phenyl]-2-phenylethanamine
CID 142622077
1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene
CID 145299688
1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene
CID 123910239
(2E,4Z)-3-phenyl-5-(4-phenylphenyl)penta-2,4-dien-1-imine
CID 144554230
N-[(1E,3E,5Z)-4-phenyl-6-(4-spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-2-ylphenyl)hexa-1,3,5-trienyl]naphthalen-2-amine
CID 145291722
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
3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene
CID 142357133
acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene
CID 144568862
(2Z,4E,6E,8E)-5-[3-[(5E,7'Z,9'Z)-5-(aminomethylidene)-6'-methylidenespiro[8H-benzo[7]annulene-9,5'-benzo[8]annulene]-2-yl]phenyl]-8,10-diphenyldeca-2,4,6,8-tetraen-1-amine;methanol
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(2E,4Z)-5-amino-N'-[(1Z,5Z)-7-imino-4-methylidene-1-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]hepta-1,5-dienyl]-2-methylpenta-2,4-dienimidamide
CID 142296219
2-[(8Z,10Z)-7-methylidene-12H-benzo[10]annulen-3-yl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 174116735
N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline
CID 153357579

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1/C=C\C=C/Cc2cccc(-c3cccc(C(/C=C\c4ccc(-c5ccccc5)cc4)=C/C=C/C=C\C(=C/C=C/N)c4ccccc4)c3)c2O1.
What is the InChIKey of (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?
The InChIKey is DLNYDGADVHMKTK-YOFNNZAHSA-N. The full InChI is InChI=1S/C49H41NO/c1-38-17-6-2-13-24-45-25-15-29-48(49(45)51-38)47-27-14-26-46(37-47)43(33-30-39-31-34-44(35-32-39)41-20-9-4-10-21-41)23-12-5-11-22-42(28-16-36-50)40-18-7-3-8-19-40/h2-23,25-37H,1,24,50H2/b12-5+,13-2-,17-6-,22-11-,33-30-,36-16+,42-28+,43-23+.
What are the key properties of (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?
(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 has a molecular weight of 659.87 g/mol, XLogP of 12.35, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145280401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).