4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline

C36H31FNOP — CID 170333616

IUPAC4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2cc(P)cc(F)c2C4(C)C)cc1
InChIInChI=1S/C36H31FNOP/c1-35(2)32-29(20-25(40)21-30(32)37)31-26-12-8-9-13-27(26)34-28(33(31)35)18-19-36(39-34,22-10-6-5-7-11-22)23-14-16-24(17-15-23)38(3)4/h5-21H,40H2,1-4H3
InChIKeyNLPUIGRGFRWUHO-UHFFFAOYSA-N
MW543.62 g/mol
LogP8.20
Rot. Bonds3

About 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline

4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline (PubChem CID 170333616) has the molecular formula C36H31FNOP and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline
PubChem CID170333616
Molecular FormulaC36H31FNOP
Molecular Weight543.62 g/mol
Exact Mass543.21
IUPAC Name4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2cc(P)cc(F)c2C4(C)C)cc1
InChIInChI=1S/C36H31FNOP/c1-35(2)32-29(20-25(40)21-30(32)37)31-26-12-8-9-13-27(26)34-28(33(31)35)18-19-36(39-34,22-10-6-5-7-11-22)23-14-16-24(17-15-23)38(3)4/h5-21H,40H2,1-4H3
InChIKeyNLPUIGRGFRWUHO-UHFFFAOYSA-N
XLogP8.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline with MolForge

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Related Compounds

4-(18-isocyano-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-nonaen-5-yl)-N,N-dimethylaniline
CID 168851514
N,N-diphenyl-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)aniline
CID 170015507
N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline
CID 23550855
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
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
21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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 171403280
5,5-bis(4-bromophenyl)-21,21-dimethyl-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 170585331
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
21,21-dimethyl-5-(4-methylsulfanylphenyl)-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-18-carbonitrile
CID 170016515
1',1',5',5'-tetramethyl-5,5-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083226
5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-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 168851688
2-[4-[5-(3,5-difluorophenyl)-21,21-dimethyl-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]-4,6-diphenylpyrimidine
CID 169290949

Frequently Asked Questions

What is the IUPAC name of 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline?
The IUPAC name of 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline (CID 170333616) is 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline.
What is the SMILES notation for 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline?
The canonical SMILES for 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline is CN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2cc(P)cc(F)c2C4(C)C)cc1.
What is the InChIKey of 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline?
The InChIKey is NLPUIGRGFRWUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FNOP/c1-35(2)32-29(20-25(40)21-30(32)37)31-26-12-8-9-13-27(26)34-28(33(31)35)18-19-36(39-34,22-10-6-5-7-11-22)23-14-16-24(17-15-23)38(3)4/h5-21H,40H2,1-4H3.
What are the key properties of 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline?
4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline has a molecular weight of 543.62 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-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)-N,N-dimethylaniline is sourced from PubChem (CID 170333616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).