15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

C61H38N4O2 — CID 123307121

About 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (PubChem CID 123307121) has the molecular formula C61H38N4O2 and a molecular weight of 859.00 g/mol. Its IUPAC name is 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

Molecular Properties

• Compound Name: 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
• PubChem CID: 123307121
• Molecular Formula: C61H38N4O2
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.30
• IUPAC Name: 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
• SMILES: C=C(C=CC=CC)c1cc(-c2ccccc2)cc2c1nc1c3ccc(-c4ccc5c(=O)n6c7cc(-c8ccccc8)cc(-c8ccccc8)c7nc6c6cccc4c56)c4cccc(c(=O)n21)c43
• InChI: InChI=1S/C61H38N4O2/c1-3-4-8-17-36(2)50-32-40(37-18-9-5-10-19-37)34-52-56(50)62-59-47-30-28-42(45-25-16-27-48(55(45)47)60(66)64(52)59)43-29-31-49-54-44(43)24-15-26-46(54)58-63-57-51(39-22-13-7-14-23-39)33-41(38-20-11-6-12-21-38)35-53(57)65(58)61(49)67/h3-35H,2H2,1H3
• InChIKey: ALRBNHCXLUFSHW-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?

The IUPAC name of 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (CID 123307121) is 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

What is the SMILES notation for 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?

The canonical SMILES for 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is C=C(C=CC=CC)c1cc(-c2ccccc2)cc2c1nc1c3ccc(-c4ccc5c(=O)n6c7cc(-c8ccccc8)cc(-c8ccccc8)c7nc6c6cccc4c56)c4cccc(c(=O)n21)c43.

What is the InChIKey of 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?

The InChIKey is ALRBNHCXLUFSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4O2/c1-3-4-8-17-36(2)50-32-40(37-18-9-5-10-19-37)34-52-56(50)62-59-47-30-28-42(45-25-16-27-48(55(45)47)60(66)64(52)59)43-29-31-49-54-44(43)24-15-26-46(54)58-63-57-51(39-22-13-7-14-23-39)33-41(38-20-11-6-12-21-38)35-53(57)65(58)61(49)67/h3-35H,2H2,1H3.

What are the key properties of 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?

15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one has a molecular weight of 859.00 g/mol, XLogP of 14.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(5-hepta-1,3,5-trien-2-yl-11-oxo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is sourced from PubChem (CID 123307121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).