2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone

C66H59BrF2O2 — CID 58282996

IUPAC2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Cc4ccc(-c5cc(Br)c6c(c5)-c5c(c7c(c8cc(C)ccc58)OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
InChIInChI=1S/C66H59BrF2O2/c1-5-6-7-8-42-10-14-44(15-11-42)45-18-20-46(21-19-45)47-22-24-49(25-23-47)60(70)38-43-12-16-48(17-13-43)50-39-58-61-55-34-9-41(2)37-57(55)64-56(63(61)65(3,4)62(58)59(67)40-50)35-36-66(71-64,51-26-30-53(68)31-27-51)52-28-32-54(69)33-29-52/h9,12-13,16-37,39-40,42,44H,5-8,10-11,14-15,38H2,1-4H3
InChIKeyTZRQMWPPXVONQU-UHFFFAOYSA-N
MW1002.10 g/mol
LogP18.46
Rot. Bonds12

About 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone

2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone (PubChem CID 58282996) has the molecular formula C66H59BrF2O2 and a molecular weight of 1002.10 g/mol. Its IUPAC name is 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
PubChem CID58282996
Molecular FormulaC66H59BrF2O2
Molecular Weight1002.10 g/mol
Exact Mass1000.37
IUPAC Name2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Cc4ccc(-c5cc(Br)c6c(c5)-c5c(c7c(c8cc(C)ccc58)OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
InChIInChI=1S/C66H59BrF2O2/c1-5-6-7-8-42-10-14-44(15-11-42)45-18-20-46(21-19-45)47-22-24-49(25-23-47)60(70)38-43-12-16-48(17-13-43)50-39-58-61-55-34-9-41(2)37-57(55)64-56(63(61)65(3,4)62(58)59(67)40-50)35-36-66(71-64,51-26-30-53(68)31-27-51)52-28-32-54(69)33-29-52/h9,12-13,16-37,39-40,42,44H,5-8,10-11,14-15,38H2,1-4H3
InChIKeyTZRQMWPPXVONQU-UHFFFAOYSA-N
XLogP18.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.10
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone?
The IUPAC name of 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone (CID 58282996) is 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone.
What is the SMILES notation for 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone?
The canonical SMILES for 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Cc4ccc(-c5cc(Br)c6c(c5)-c5c(c7c(c8cc(C)ccc58)OC(c5ccc(F)cc5)(c5ccc(F)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone?
The InChIKey is TZRQMWPPXVONQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BrF2O2/c1-5-6-7-8-42-10-14-44(15-11-42)45-18-20-46(21-19-45)47-22-24-49(25-23-47)60(70)38-43-12-16-48(17-13-43)50-39-58-61-55-34-9-41(2)37-57(55)64-56(63(61)65(3,4)62(58)59(67)40-50)35-36-66(71-64,51-26-30-53(68)31-27-51)52-28-32-54(69)33-29-52/h9,12-13,16-37,39-40,42,44H,5-8,10-11,14-15,38H2,1-4H3.
What are the key properties of 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone?
2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone has a molecular weight of 1002.10 g/mol, XLogP of 18.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[19-bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 58282996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).