N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C65H58F3NO4 — CID 58283025

About N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 58283025) has the molecular formula C65H58F3NO4 and a molecular weight of 974.18 g/mol. Its IUPAC name is N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• PubChem CID: 58283025
• Molecular Formula: C65H58F3NO4
• Molecular Weight: 974.18 g/mol
• Exact Mass: 973.43
• IUPAC Name: N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccc(O)cc5)(c5ccc(O)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
• InChI: InChI=1S/C65H58F3NO4/c1-4-5-6-7-40-8-10-41(11-9-40)42-12-14-43(15-13-42)44-16-18-46(19-17-44)62(72)69-51-28-20-45(21-29-51)47-22-35-58-57(38-47)59-54-34-27-50(65(66,67)68)39-56(54)61-55(60(59)63(58,2)3)36-37-64(73-61,48-23-30-52(70)31-24-48)49-25-32-53(71)33-26-49/h12-41,70-71H,4-11H2,1-3H3,(H,69,72)
• InChIKey: LNUFQMXHLHMSHT-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.18
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The IUPAC name of N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 58283025) is N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The canonical SMILES for N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccc(O)cc5)(c5ccc(O)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1.

What is the InChIKey of N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The InChIKey is LNUFQMXHLHMSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58F3NO4/c1-4-5-6-7-40-8-10-41(11-9-40)42-12-14-43(15-13-42)44-16-18-46(19-17-44)62(72)69-51-28-20-45(21-29-51)47-22-35-58-57(38-47)59-54-34-27-50(65(66,67)68)39-56(54)61-55(60(59)63(58,2)3)36-37-64(73-61,48-23-30-52(70)31-24-48)49-25-32-53(71)33-26-49/h12-41,70-71H,4-11H2,1-3H3,(H,69,72).

What are the key properties of N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 974.18 g/mol, XLogP of 17.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5,5-bis(4-hydroxyphenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 58283025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).