[4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane

C37H32FO3P — CID 170335436

IUPAC[4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane
SMILESCOc1ccc(C2(c3ccc(P)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(C)cc2C4(C)C)cc1OC
InChIInChI=1S/C37H32FO3P/c1-21-6-13-27-30(18-21)36(2,3)34-28-16-17-37(22-7-11-25(42)12-8-22,23-9-15-31(39-4)32(19-23)40-5)41-35(28)29-20-24(38)10-14-26(29)33(27)34/h6-20H,42H2,1-5H3
InChIKeyFNWPGNFCLCITKZ-UHFFFAOYSA-N
MW574.63 g/mol
LogP8.46
Rot. Bonds4

About [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane

[4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane (PubChem CID 170335436) has the molecular formula C37H32FO3P and a molecular weight of 574.63 g/mol. Its IUPAC name is [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane.

Molecular Properties

Compound Name[4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane
PubChem CID170335436
Molecular FormulaC37H32FO3P
Molecular Weight574.63 g/mol
Exact Mass574.21
IUPAC Name[4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane
SMILESCOc1ccc(C2(c3ccc(P)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(C)cc2C4(C)C)cc1OC
InChIInChI=1S/C37H32FO3P/c1-21-6-13-27-30(18-21)36(2,3)34-28-16-17-37(22-7-11-25(42)12-8-22,23-9-15-31(39-4)32(19-23)40-5)41-35(28)29-20-24(38)10-14-26(29)33(27)34/h6-20H,42H2,1-5H3
InChIKeyFNWPGNFCLCITKZ-UHFFFAOYSA-N
XLogP8.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane with MolForge

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Related Compounds

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
10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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-nonaene
CID 170328747
10-fluoro-18,21,21-trimethyl-5-phenyl-5-(4-phenylsulfanylphenyl)-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 170328801
5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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 170335412
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
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015401
tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-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-5-yl]phenoxy]ethyl silicate
CID 168851685
18-fluoro-5-(4-methoxyphenyl)-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(20),16,18-nonaene
CID 168851647
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-phenanthren-3-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-nonaene
CID 170015424
5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-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-nonaene
CID 170015504
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane?
The IUPAC name of [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane (CID 170335436) is [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane.
What is the SMILES notation for [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane?
The canonical SMILES for [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane is COc1ccc(C2(c3ccc(P)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(C)cc2C4(C)C)cc1OC.
What is the InChIKey of [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane?
The InChIKey is FNWPGNFCLCITKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FO3P/c1-21-6-13-27-30(18-21)36(2,3)34-28-16-17-37(22-7-11-25(42)12-8-22,23-9-15-31(39-4)32(19-23)40-5)41-35(28)29-20-24(38)10-14-26(29)33(27)34/h6-20H,42H2,1-5H3.
What are the key properties of [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane?
[4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane has a molecular weight of 574.63 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-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-5-yl]phenyl]phosphane is sourced from PubChem (CID 170335436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).