5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine

C50H40F9NO — CID 134371305

IUPAC5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine
SMILESCC#Cc1cc(C)c(C#Cc2c(F)cc3cc(-c4ccc(OC(F)(F)c5c(F)cc(-c6ccc(CCCCCCCCCC)cn6)cc5F)cc4F)cc(F)c3c2F)cc1F
InChIInChI=1S/C50H40F9NO/c1-4-6-7-8-9-10-11-12-14-31-15-20-46(60-29-31)35-25-44(55)48(45(56)26-35)50(58,59)61-37-17-19-38(42(53)28-37)34-22-36-27-41(52)39(49(57)47(36)43(54)24-34)18-16-32-23-40(51)33(13-5-2)21-30(32)3/h15,17,19-29H,4,6-12,14H2,1-3H3
InChIKeyGYMWZKSIVGTDNZ-UHFFFAOYSA-N
MW841.86 g/mol
LogP14.43
Rot. Bonds14

About 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine

5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine (PubChem CID 134371305) has the molecular formula C50H40F9NO and a molecular weight of 841.86 g/mol. Its IUPAC name is 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine.

Molecular Properties

Compound Name5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine
PubChem CID134371305
Molecular FormulaC50H40F9NO
Molecular Weight841.86 g/mol
Exact Mass841.30
IUPAC Name5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine
SMILESCC#Cc1cc(C)c(C#Cc2c(F)cc3cc(-c4ccc(OC(F)(F)c5c(F)cc(-c6ccc(CCCCCCCCCC)cn6)cc5F)cc4F)cc(F)c3c2F)cc1F
InChIInChI=1S/C50H40F9NO/c1-4-6-7-8-9-10-11-12-14-31-15-20-46(60-29-31)35-25-44(55)48(45(56)26-35)50(58,59)61-37-17-19-38(42(53)28-37)34-22-36-27-41(52)39(49(57)47(36)43(54)24-34)18-16-32-23-40(51)33(13-5-2)21-30(32)3/h15,17,19-29H,4,6-12,14H2,1-3H3
InChIKeyGYMWZKSIVGTDNZ-UHFFFAOYSA-N
XLogP14.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.86
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine?
The IUPAC name of 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine (CID 134371305) is 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine.
What is the SMILES notation for 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine?
The canonical SMILES for 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine is CC#Cc1cc(C)c(C#Cc2c(F)cc3cc(-c4ccc(OC(F)(F)c5c(F)cc(-c6ccc(CCCCCCCCCC)cn6)cc5F)cc4F)cc(F)c3c2F)cc1F.
What is the InChIKey of 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine?
The InChIKey is GYMWZKSIVGTDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40F9NO/c1-4-6-7-8-9-10-11-12-14-31-15-20-46(60-29-31)35-25-44(55)48(45(56)26-35)50(58,59)61-37-17-19-38(42(53)28-37)34-22-36-27-41(52)39(49(57)47(36)43(54)24-34)18-16-32-23-40(51)33(13-5-2)21-30(32)3/h15,17,19-29H,4,6-12,14H2,1-3H3.
What are the key properties of 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine?
5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine has a molecular weight of 841.86 g/mol, XLogP of 14.43, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-[2-(5-fluoro-2-methyl-4-prop-1-ynylphenyl)ethynyl]naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]pyridine is sourced from PubChem (CID 134371305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).