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

C34H25FO — CID 68852811

IUPAC5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(F)cc2)C=C1
InChIInChI=1S/C34H25FO/c1-33(2)29-15-9-8-14-27(29)30-25-12-6-7-13-26(25)32-28(31(30)33)20-21-34(36-32,22-10-4-3-5-11-22)23-16-18-24(35)19-17-23/h3-21H,1-2H3
InChIKeyNRIHSYWHYMCNNH-UHFFFAOYSA-N
MW468.57 g/mol
LogP8.63
Rot. Bonds2

About 5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-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)-21,21-dimethyl-5-phenyl-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 68852811) has the molecular formula C34H25FO and a molecular weight of 468.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-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 Name5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-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 CID68852811
Molecular FormulaC34H25FO
Molecular Weight468.57 g/mol
Exact Mass468.19
IUPAC Name5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(F)cc2)C=C1
InChIInChI=1S/C34H25FO/c1-33(2)29-15-9-8-14-27(29)30-25-12-6-7-13-26(25)32-28(31(30)33)20-21-34(36-32,22-10-4-3-5-11-22)23-16-18-24(35)19-17-23/h3-21H,1-2H3
InChIKeyNRIHSYWHYMCNNH-UHFFFAOYSA-N
XLogP8.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-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)-21,21-dimethyl-5-phenyl-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 68852811) is 5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-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)-21,21-dimethyl-5-phenyl-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)-21,21-dimethyl-5-phenyl-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 CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(F)cc2)C=C1.
What is the InChIKey of 5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-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 NRIHSYWHYMCNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FO/c1-33(2)29-15-9-8-14-27(29)30-25-12-6-7-13-26(25)32-28(31(30)33)20-21-34(36-32,22-10-4-3-5-11-22)23-16-18-24(35)19-17-23/h3-21H,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-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)-21,21-dimethyl-5-phenyl-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 468.57 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-21,21-dimethyl-5-phenyl-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 68852811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).