(1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene

C58H63NO — CID 144907273

IUPAC(1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene
SMILESC=C/C=C(\C=C/C)c1cc(C)cc(N(C2=C/C/C(C)=C(/C=C\C(=C)c3ccccc3OC)C(C)(C)C/C=C\2)c2ccc(-c3ccccc3)cc2)c1.C=CC=C=C/C=C\CC
InChIInChI=1S/C49H51NO.C9H12/c1-9-17-39(18-10-2)42-33-36(3)34-45(35-42)50(44-29-26-41(27-30-44)40-19-12-11-13-20-40)43-21-16-32-49(6,7)47(38(5)24-28-43)31-25-37(4)46-22-14-15-23-48(46)51-8;1-3-5-7-9-8-6-4-2/h9-23,25-31,33-35H,1,4,24,32H2,2-3,5-8H3;3,5-6,8-9H,1,4H2,2H3/b18-10-,21-16-,31-25-,39-17+,43-28+,47-38-;8-6-
InChIKeyFACNTAOKEPZTLY-ILFGRYERSA-N
MW790.15 g/mol
LogP16.65
Rot. Bonds14

About (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene

(1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene (PubChem CID 144907273) has the molecular formula C58H63NO and a molecular weight of 790.15 g/mol. Its IUPAC name is (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene.

Molecular Properties

Compound Name(1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene
PubChem CID144907273
Molecular FormulaC58H63NO
Molecular Weight790.15 g/mol
Exact Mass789.49
IUPAC Name(1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene
SMILESC=C/C=C(\C=C/C)c1cc(C)cc(N(C2=C/C/C(C)=C(/C=C\C(=C)c3ccccc3OC)C(C)(C)C/C=C\2)c2ccc(-c3ccccc3)cc2)c1.C=CC=C=C/C=C\CC
InChIInChI=1S/C49H51NO.C9H12/c1-9-17-39(18-10-2)42-33-36(3)34-45(35-42)50(44-29-26-41(27-30-44)40-19-12-11-13-20-40)43-21-16-32-49(6,7)47(38(5)24-28-43)31-25-37(4)46-22-14-15-23-48(46)51-8;1-3-5-7-9-8-6-4-2/h9-23,25-31,33-35H,1,4,24,32H2,2-3,5-8H3;3,5-6,8-9H,1,4H2,2H3/b18-10-,21-16-,31-25-,39-17+,43-28+,47-38-;8-6-
InChIKeyFACNTAOKEPZTLY-ILFGRYERSA-N
XLogP16.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.15
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene?
The IUPAC name of (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene (CID 144907273) is (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene.
What is the SMILES notation for (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene?
The canonical SMILES for (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene is C=C/C=C(\C=C/C)c1cc(C)cc(N(C2=C/C/C(C)=C(/C=C\C(=C)c3ccccc3OC)C(C)(C)C/C=C\2)c2ccc(-c3ccccc3)cc2)c1.C=CC=C=C/C=C\CC.
What is the InChIKey of (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene?
The InChIKey is FACNTAOKEPZTLY-ILFGRYERSA-N. The full InChI is InChI=1S/C49H51NO.C9H12/c1-9-17-39(18-10-2)42-33-36(3)34-45(35-42)50(44-29-26-41(27-30-44)40-19-12-11-13-20-40)43-21-16-32-49(6,7)47(38(5)24-28-43)31-25-37(4)46-22-14-15-23-48(46)51-8;1-3-5-7-9-8-6-4-2/h9-23,25-31,33-35H,1,4,24,32H2,2-3,5-8H3;3,5-6,8-9H,1,4H2,2H3/b18-10-,21-16-,31-25-,39-17+,43-28+,47-38-;8-6-.
What are the key properties of (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene?
(1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene has a molecular weight of 790.15 g/mol, XLogP of 16.65, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,8Z)-N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylphenyl]-5-[(1Z)-3-(2-methoxyphenyl)buta-1,3-dienyl]-4,6,6-trimethyl-N-(4-phenylphenyl)cyclonona-1,4,8-trien-1-amine;(6Z)-nona-1,3,4,6-tetraene is sourced from PubChem (CID 144907273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).