5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

C78H57FO4 — CID 170017892

About 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (PubChem CID 170017892) has the molecular formula C78H57FO4 and a molecular weight of 1077.31 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• PubChem CID: 170017892
• Molecular Formula: C78H57FO4
• Molecular Weight: 1077.31 g/mol
• Exact Mass: 1076.42
• IUPAC Name: 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• SMILES: COc1ccc(C2(c3ccc4ccc5cc(CC6(C)c7ccccc7-c7c6c6c(c8ccccc78)OC(c7ccc(F)cc7)(c7ccc(OC)cc7)C=C6)ccc5c4c3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C78H57FO4/c1-75(2)67-20-12-10-18-62(67)69-58-14-6-8-16-60(58)73-64(71(69)75)40-43-78(83-73,52-31-37-56(81-5)38-32-52)53-26-25-48-23-24-49-44-47(22-39-57(49)66(48)45-53)46-76(3)68-21-13-11-19-63(68)70-59-15-7-9-17-61(59)74-65(72(70)76)41-42-77(82-74,50-27-33-54(79)34-28-50)51-29-35-55(80-4)36-30-51/h6-45H,46H2,1-5H3
• InChIKey: SCVDFAMPDROEKQ-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.31
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The IUPAC name of 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (CID 170017892) is 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

What is the SMILES notation for 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The canonical SMILES for 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is COc1ccc(C2(c3ccc4ccc5cc(CC6(C)c7ccccc7-c7c6c6c(c8ccccc78)OC(c7ccc(F)cc7)(c7ccc(OC)cc7)C=C6)ccc5c4c3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The InChIKey is SCVDFAMPDROEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H57FO4/c1-75(2)67-20-12-10-18-62(67)69-58-14-6-8-16-60(58)73-64(71(69)75)40-43-78(83-73,52-31-37-56(81-5)38-32-52)53-26-25-48-23-24-49-44-47(22-39-57(49)66(48)45-53)46-76(3)68-21-13-11-19-63(68)70-59-15-7-9-17-61(59)74-65(72(70)76)41-42-77(82-74,50-27-33-54(79)34-28-50)51-29-35-55(80-4)36-30-51/h6-45H,46H2,1-5H3.

What are the key properties of 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene has a molecular weight of 1077.31 g/mol, XLogP of 18.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenanthren-2-yl]methyl]-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 170017892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).