4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine

C53H54N4 — CID 144806298

IUPAC4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine
SMILESC=C/C(=C\C(c1cc2c(c3ccccc13)C=C=C2)C(/C=C\C1=C(N)CCC(/C(N)=C/C=C\C)=C1)CC)C/N=C(C(\C)=C(/N=C)c1ccccc1C)/c1ccccc1
InChIInChI=1S/C53H54N4/c1-7-10-27-50(54)43-30-31-51(55)42(33-43)29-28-39(9-3)48(49-34-41-22-18-26-45(41)46-24-16-17-25-47(46)49)32-38(8-2)35-57-52(40-20-12-11-13-21-40)37(5)53(56-6)44-23-15-14-19-36(44)4/h7-8,10-17,19-29,32-34,39,48H,2,6,9,30-31,35,54-55H2,1,3-5H3/b10-7-,29-28-,38-32+,50-27-,53-37-,57-52+
InChIKeyOVWRCEIMRPOQLR-RIMOICDGSA-N
MW747.04 g/mol
LogP12.54
Rot. Bonds15

About 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine

4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine (PubChem CID 144806298) has the molecular formula C53H54N4 and a molecular weight of 747.04 g/mol. Its IUPAC name is 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine
PubChem CID144806298
Molecular FormulaC53H54N4
Molecular Weight747.04 g/mol
Exact Mass746.43
IUPAC Name4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine
SMILESC=C/C(=C\C(c1cc2c(c3ccccc13)C=C=C2)C(/C=C\C1=C(N)CCC(/C(N)=C/C=C\C)=C1)CC)C/N=C(C(\C)=C(/N=C)c1ccccc1C)/c1ccccc1
InChIInChI=1S/C53H54N4/c1-7-10-27-50(54)43-30-31-51(55)42(33-43)29-28-39(9-3)48(49-34-41-22-18-26-45(41)46-24-16-17-25-47(46)49)32-38(8-2)35-57-52(40-20-12-11-13-21-40)37(5)53(56-6)44-23-15-14-19-36(44)4/h7-8,10-17,19-29,32-34,39,48H,2,6,9,30-31,35,54-55H2,1,3-5H3/b10-7-,29-28-,38-32+,50-27-,53-37-,57-52+
InChIKeyOVWRCEIMRPOQLR-RIMOICDGSA-N
XLogP12.54
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.04
LogP ≤ 512.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine (CID 144806298) is 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine is C=C/C(=C\C(c1cc2c(c3ccccc13)C=C=C2)C(/C=C\C1=C(N)CCC(/C(N)=C/C=C\C)=C1)CC)C/N=C(C(\C)=C(/N=C)c1ccccc1C)/c1ccccc1.
What is the InChIKey of 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is OVWRCEIMRPOQLR-RIMOICDGSA-N. The full InChI is InChI=1S/C53H54N4/c1-7-10-27-50(54)43-30-31-51(55)42(33-43)29-28-39(9-3)48(49-34-41-22-18-26-45(41)46-24-16-17-25-47(46)49)32-38(8-2)35-57-52(40-20-12-11-13-21-40)37(5)53(56-6)44-23-15-14-19-36(44)4/h7-8,10-17,19-29,32-34,39,48H,2,6,9,30-31,35,54-55H2,1,3-5H3/b10-7-,29-28-,38-32+,50-27-,53-37-,57-52+.
What are the key properties of 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine?
4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 747.04 g/mol, XLogP of 12.54, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3Z)-1-aminopenta-1,3-dienyl]-2-[(1Z,5E)-4-cyclopenta[a]naphthalen-5-yl-3-ethyl-6-[[[(Z)-2-methyl-3-(methylideneamino)-3-(2-methylphenyl)-1-phenylprop-2-enylidene]amino]methyl]octa-1,5,7-trienyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 144806298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).