1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine

C52H43F2NO — CID 168851560

IUPAC1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine
SMILESCC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCCCC3)cc2)(c2ccc3c(c2)C(C)(C)c2c-3ccc3ccccc23)C=C1
InChIInChI=1S/C52H43F2NO/c1-50(2)44-28-33(15-21-38(44)40-20-12-31-10-6-7-11-37(31)47(40)50)52(32-13-18-36(19-14-32)55-26-8-5-9-27-55)25-24-42-48-46(39-22-16-34(53)29-43(39)49(42)56-52)41-23-17-35(54)30-45(41)51(48,3)4/h6-7,10-25,28-30H,5,8-9,26-27H2,1-4H3
InChIKeyJQKVHIGUGFBONE-UHFFFAOYSA-N
MW735.92 g/mol
LogP13.22
Rot. Bonds3

About 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine

1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine (PubChem CID 168851560) has the molecular formula C52H43F2NO and a molecular weight of 735.92 g/mol. Its IUPAC name is 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine
PubChem CID168851560
Molecular FormulaC52H43F2NO
Molecular Weight735.92 g/mol
Exact Mass735.33
IUPAC Name1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine
SMILESCC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCCCC3)cc2)(c2ccc3c(c2)C(C)(C)c2c-3ccc3ccccc23)C=C1
InChIInChI=1S/C52H43F2NO/c1-50(2)44-28-33(15-21-38(44)40-20-12-31-10-6-7-11-37(31)47(40)50)52(32-13-18-36(19-14-32)55-26-8-5-9-27-55)25-24-42-48-46(39-22-16-34(53)29-43(39)49(42)56-52)41-23-17-35(54)30-45(41)51(48,3)4/h6-7,10-25,28-30H,5,8-9,26-27H2,1-4H3
InChIKeyJQKVHIGUGFBONE-UHFFFAOYSA-N
XLogP13.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine with MolForge

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Related Compounds

4-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-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-5-yl]phenyl]morpholine
CID 171403179
1-[4-[18-fluoro-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 58184610
1-[4-[5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine
CID 168851552
4-[4-[5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]morpholine
CID 168851747
5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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-nonaene
CID 171403271
1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine
CID 168851768
1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 168851850
1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 170015470
[1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-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-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane
CID 159831713
5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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-nonaene
CID 168851512
10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(4-phenylphenyl)phenyl]-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-nonaene
CID 168851603
10-fluoro-18,21,21-trimethyl-5,5-diphenyl-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-nonaene
CID 170328692

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine?
The IUPAC name of 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine (CID 168851560) is 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine.
What is the SMILES notation for 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine?
The canonical SMILES for 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine is CC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCCCC3)cc2)(c2ccc3c(c2)C(C)(C)c2c-3ccc3ccccc23)C=C1.
What is the InChIKey of 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine?
The InChIKey is JQKVHIGUGFBONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43F2NO/c1-50(2)44-28-33(15-21-38(44)40-20-12-31-10-6-7-11-37(31)47(40)50)52(32-13-18-36(19-14-32)55-26-8-5-9-27-55)25-24-42-48-46(39-22-16-34(53)29-43(39)49(42)56-52)41-23-17-35(54)30-45(41)51(48,3)4/h6-7,10-25,28-30H,5,8-9,26-27H2,1-4H3.
What are the key properties of 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine?
1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine has a molecular weight of 735.92 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-10,18-difluoro-21,21-dimethyl-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-5-yl]phenyl]piperidine is sourced from PubChem (CID 168851560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).