5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione

C63H86N2O6 — CID 91536996

About 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione

5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione (PubChem CID 91536996) has the molecular formula C63H86N2O6 and a molecular weight of 967.39 g/mol. Its IUPAC name is 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione.

Molecular Properties

• Compound Name: 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione
• PubChem CID: 91536996
• Molecular Formula: C63H86N2O6
• Molecular Weight: 967.39 g/mol
• Exact Mass: 966.65
• IUPAC Name: 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione
• SMILES: CCCCCCCC1CCC(COc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OCC4CCC(CCCCCCC)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C63H86N2O6/c1-3-5-7-9-11-13-48-15-19-54(20-16-48)46-70-59-38-28-50(29-39-59)27-37-58(66)45-62(43-52-23-33-56(64)34-24-52,44-53-25-35-57(65)36-26-53)63(68,69)61(67)42-32-51-30-40-60(41-31-51)71-47-55-21-17-49(18-22-55)14-12-10-8-6-4-2/h23-42,48-49,54-55,68-69H,3-22,43-47,64-65H2,1-2H3
• InChIKey: JCWHHXVKPFQZED-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.39
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione?

The IUPAC name of 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione (CID 91536996) is 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione.

What is the SMILES notation for 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione?

The canonical SMILES for 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione is CCCCCCCC1CCC(COc2ccc(C=CC(=O)CC(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(O)(O)C(=O)C=Cc3ccc(OCC4CCC(CCCCCCC)CC4)cc3)cc2)CC1.

What is the InChIKey of 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione?

The InChIKey is JCWHHXVKPFQZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H86N2O6/c1-3-5-7-9-11-13-48-15-19-54(20-16-48)46-70-59-38-28-50(29-39-59)27-37-58(66)45-62(43-52-23-33-56(64)34-24-52,44-53-25-35-57(65)36-26-53)63(68,69)61(67)42-32-51-30-40-60(41-31-51)71-47-55-21-17-49(18-22-55)14-12-10-8-6-4-2/h23-42,48-49,54-55,68-69H,3-22,43-47,64-65H2,1-2H3.

What are the key properties of 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione?

5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione has a molecular weight of 967.39 g/mol, XLogP of 14.35, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione is sourced from PubChem (CID 91536996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).