[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

C43H32F2O2 — CID 171403311

About [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

[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 (PubChem CID 171403311) has the molecular formula C43H32F2O2 and a molecular weight of 618.72 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 171403311
• Molecular Formula: C43H32F2O2
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.24
• IUPAC Name: [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
• SMILES: CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccccc2)(c2ccc(C(=O)c3ccccc3)cc2)C=C1
• InChI: InChI=1S/C43H32F2O2/c1-3-42(4-2)37-26-32(45)20-22-34(37)38-33-21-19-31(44)25-36(33)41-35(39(38)42)23-24-43(47-41,29-13-9-6-10-14-29)30-17-15-28(16-18-30)40(46)27-11-7-5-8-12-27/h5-26H,3-4H2,1-2H3
• InChIKey: QBXJRWJKPISPCV-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccccc2)(c2ccc(C(=O)c3ccccc3)cc2)C=C1.

What is the InChIKey of [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?

The InChIKey is QBXJRWJKPISPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F2O2/c1-3-42(4-2)37-26-32(45)20-22-34(37)38-33-21-19-31(44)25-36(33)41-35(39(38)42)23-24-43(47-41,29-13-9-6-10-14-29)30-17-15-28(16-18-30)40(46)27-11-7-5-8-12-27/h5-26H,3-4H2,1-2H3.

What are the key properties of [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?

[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 has a molecular weight of 618.72 g/mol, XLogP of 10.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 171403311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).