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

C53H45F2NO2 — CID 171403179

IUPAC4-[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
SMILESCCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc3c(c2)C(C)(C)c2c-3ccc3ccccc23)C=C1
InChIInChI=1S/C53H45F2NO2/c1-5-52(6-2)46-31-36(55)16-22-42(46)47-40-21-15-35(54)30-44(40)50-43(49(47)52)23-24-53(58-50,33-12-17-37(18-13-33)56-25-27-57-28-26-56)34-14-20-39-41-19-11-32-9-7-8-10-38(32)48(41)51(3,4)45(39)29-34/h7-24,29-31H,5-6,25-28H2,1-4H3
InChIKeyMCJWPNUXLLUZTN-UHFFFAOYSA-N
MW765.94 g/mol
LogP12.85
Rot. Bonds5

About 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

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 (PubChem CID 171403179) has the molecular formula C53H45F2NO2 and a molecular weight of 765.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID171403179
Molecular FormulaC53H45F2NO2
Molecular Weight765.94 g/mol
Exact Mass765.34
IUPAC Name4-[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
SMILESCCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc3c(c2)C(C)(C)c2c-3ccc3ccccc23)C=C1
InChIInChI=1S/C53H45F2NO2/c1-5-52(6-2)46-31-36(55)16-22-42(46)47-40-21-15-35(54)30-44(40)50-43(49(47)52)23-24-53(58-50,33-12-17-37(18-13-33)56-25-27-57-28-26-56)34-14-20-39-41-19-11-32-9-7-8-10-38(32)48(41)51(3,4)45(39)29-34/h7-24,29-31H,5-6,25-28H2,1-4H3
InChIKeyMCJWPNUXLLUZTN-UHFFFAOYSA-N
XLogP12.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.94
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-5-phenanthren-2-yl-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 171403290
4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851879
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-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(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-5-yl]phenyl]morpholine
CID 169307150
[4-(21,21-diethyl-10,18-difluoro-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]-phenylmethanone
CID 171403311
4-[4-(18,21,21-trimethyl-5-phenyl-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]morpholine
CID 142468683
5-(9,9-diphenylfluoren-2-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 171403312
4-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-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]phenyl]morpholine
CID 168851743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc3c(c2)C(C)(C)c2c-3ccc3ccccc23)C=C1.
What is the InChIKey of 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?
The InChIKey is MCJWPNUXLLUZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45F2NO2/c1-5-52(6-2)46-31-36(55)16-22-42(46)47-40-21-15-35(54)30-44(40)50-43(49(47)52)23-24-53(58-50,33-12-17-37(18-13-33)56-25-27-57-28-26-56)34-14-20-39-41-19-11-32-9-7-8-10-38(32)48(41)51(3,4)45(39)29-34/h7-24,29-31H,5-6,25-28H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 765.94 g/mol, XLogP of 12.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171403179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).