[4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate

C61H74N2O8 — CID 91101904

About [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate

[4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate (PubChem CID 91101904) has the molecular formula C61H74N2O8 and a molecular weight of 963.27 g/mol. Its IUPAC name is [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate
• PubChem CID: 91101904
• Molecular Formula: C61H74N2O8
• Molecular Weight: 963.27 g/mol
• Exact Mass: 962.54
• IUPAC Name: [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate
• SMILES: C=CCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)C4CCC(CCCCC=C)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C61H74N2O8/c1-3-5-7-9-11-44-13-27-50(28-14-44)58(66)70-55-36-22-46(23-37-55)21-35-54(64)43-60(41-48-17-31-52(62)32-18-48,42-49-19-33-53(63)34-20-49)61(68,69)57(65)40-26-47-24-38-56(39-25-47)71-59(67)51-29-15-45(16-30-51)12-10-8-6-4-2/h3-4,17-26,31-40,44-45,50-51,68-69H,1-2,5-16,27-30,41-43,62-63H2
• InChIKey: UYJKGEMZZJMSCF-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 179.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.27
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate?

The IUPAC name of [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate (CID 91101904) is [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate.

What is the SMILES notation for [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate?

The canonical SMILES for [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate is C=CCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OC(=O)C4CCC(CCCCC=C)CC4)cc3)cc2)CC1.

What is the InChIKey of [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate?

The InChIKey is UYJKGEMZZJMSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74N2O8/c1-3-5-7-9-11-44-13-27-50(28-14-44)58(66)70-55-36-22-46(23-37-55)21-35-54(64)43-60(41-48-17-31-52(62)32-18-48,42-49-19-33-53(63)34-20-49)61(68,69)57(65)40-26-47-24-38-56(39-25-47)71-59(67)51-29-15-45(16-30-51)12-10-8-6-4-2/h3-4,17-26,31-40,44-45,50-51,68-69H,1-2,5-16,27-30,41-43,62-63H2.

What are the key properties of [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate?

[4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate has a molecular weight of 963.27 g/mol, XLogP of 12.18, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-hex-5-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 91101904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).