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

C43H41NO — CID 142622077

IUPAC1-[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
SMILESC=C1/C=C\C=C/Cc2cccc(-c3ccc(C(=C)/C=C(\C=C(C)\C=C/C)c4ccccc4C(N)Cc4ccccc4)cc3)c2O1
InChIInChI=1S/C43H41NO/c1-5-15-31(2)28-38(39-21-12-13-22-41(39)42(44)30-34-17-9-7-10-18-34)29-32(3)35-24-26-36(27-25-35)40-23-14-20-37-19-11-6-8-16-33(4)45-43(37)40/h5-18,20-29,42H,3-4,19,30,44H2,1-2H3/b11-6-,15-5-,16-8-,31-28+,38-29+
InChIKeyCKKZEHDCKJJZCP-SSVFGVFTSA-N
MW587.81 g/mol
LogP10.78
Rot. Bonds9

About 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

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 (PubChem CID 142622077) has the molecular formula C43H41NO and a molecular weight of 587.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID142622077
Molecular FormulaC43H41NO
Molecular Weight587.81 g/mol
Exact Mass587.32
IUPAC Name1-[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
SMILESC=C1/C=C\C=C/Cc2cccc(-c3ccc(C(=C)/C=C(\C=C(C)\C=C/C)c4ccccc4C(N)Cc4ccccc4)cc3)c2O1
InChIInChI=1S/C43H41NO/c1-5-15-31(2)28-38(39-21-12-13-22-41(39)42(44)30-34-17-9-7-10-18-34)29-32(3)35-24-26-36(27-25-35)40-23-14-20-37-19-11-6-8-16-33(4)45-43(37)40/h5-18,20-29,42H,3-4,19,30,44H2,1-2H3/b11-6-,15-5-,16-8-,31-28+,38-29+
InChIKeyCKKZEHDCKJJZCP-SSVFGVFTSA-N
XLogP10.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
1-[2-[2-[(3E,5E)-6-cyclohexa-2,4-dien-1-yl-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-4-[(1Z,3Z)-1-(2-methylphenyl)penta-1,3-dien-2-yl]benzene
CID 144896733
(E)-cyclohexa-2,4-dien-1-ylidene-(4-naphthalen-1-ylphenyl)methanamine;ethanamine
CID 142324458
ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064
aniline;ethane;methanethiol;(2E,4Z,6Z)-N-[2-[(3E,5Z)-4-[(2Z)-6-methylidene-1-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1-benzazocin-8-yl]hepta-1,3,5-trien-2-yl]phenyl]-1,8-dihydro-1-benzazecin-10-amine
CID 145361961
9,9-dimethyl-4-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369615
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
1-(1,2-dihydroacenaphthylen-5-yl)-2-phenylethanamine
CID 114939245
(5E)-5-[(5Z)-2-methylhepta-1,5-dien-4-ylidene]cyclohexa-1,3-diene
CID 142883877
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-phenylnaphthalene
CID 174100337
(E)-[4-[(E)-amino(cyclohexa-2,4-dien-1-ylidene)methyl]phenyl]-cyclohexa-2,4-dien-1-ylidenemethanamine;2-methylnaphthalene;toluene
CID 144856655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C=C\C=C/Cc2cccc(-c3ccc(C(=C)/C=C(\C=C(C)\C=C/C)c4ccccc4C(N)Cc4ccccc4)cc3)c2O1.
What is the InChIKey of 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?
The InChIKey is CKKZEHDCKJJZCP-SSVFGVFTSA-N. The full InChI is InChI=1S/C43H41NO/c1-5-15-31(2)28-38(39-21-12-13-22-41(39)42(44)30-34-17-9-7-10-18-34)29-32(3)35-24-26-36(27-25-35)40-23-14-20-37-19-11-6-8-16-33(4)45-43(37)40/h5-18,20-29,42H,3-4,19,30,44H2,1-2H3/b11-6-,15-5-,16-8-,31-28+,38-29+.
What are the key properties of 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?
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 has a molecular weight of 587.81 g/mol, XLogP of 10.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142622077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).