2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile

C57H30F14N2O4 — CID 58769562

IUPAC2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(C(c4ccc(Oc5cccc(-c6ccc(-c7cccc(C)c7C#N)c(C(=O)c7cccc(C)c7)c6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C57H30F14N2O4/c1-27-7-4-9-30(23-27)52(74)38-24-29(13-22-37(38)36-11-5-8-28(2)39(36)25-72)35-10-6-12-41(40(35)26-73)76-33-18-14-31(15-19-33)55(56(66,67)68,57(69,70)71)32-16-20-34(21-17-32)77-54-50(64)46(60)43(47(61)51(54)65)42-44(58)48(62)53(75-3)49(63)45(42)59/h4-24H,1-3H3
InChIKeyQDTVJBRIPQUDOP-UHFFFAOYSA-N
MW1072.85 g/mol
LogP16.40
Rot. Bonds12

About 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile

2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile (PubChem CID 58769562) has the molecular formula C57H30F14N2O4 and a molecular weight of 1072.85 g/mol. Its IUPAC name is 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile
PubChem CID58769562
Molecular FormulaC57H30F14N2O4
Molecular Weight1072.85 g/mol
Exact Mass1072.20
IUPAC Name2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(C(c4ccc(Oc5cccc(-c6ccc(-c7cccc(C)c7C#N)c(C(=O)c7cccc(C)c7)c6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C57H30F14N2O4/c1-27-7-4-9-30(23-27)52(74)38-24-29(13-22-37(38)36-11-5-8-28(2)39(36)25-72)35-10-6-12-41(40(35)26-73)76-33-18-14-31(15-19-33)55(56(66,67)68,57(69,70)71)32-16-20-34(21-17-32)77-54-50(64)46(60)43(47(61)51(54)65)42-44(58)48(62)53(75-3)49(63)45(42)59/h4-24H,1-3H3
InChIKeyQDTVJBRIPQUDOP-UHFFFAOYSA-N
XLogP16.40
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.85
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile (CID 58769562) is 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile is COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(C(c4ccc(Oc5cccc(-c6ccc(-c7cccc(C)c7C#N)c(C(=O)c7cccc(C)c7)c6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile?
The InChIKey is QDTVJBRIPQUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30F14N2O4/c1-27-7-4-9-30(23-27)52(74)38-24-29(13-22-37(38)36-11-5-8-28(2)39(36)25-72)35-10-6-12-41(40(35)26-73)76-33-18-14-31(15-19-33)55(56(66,67)68,57(69,70)71)32-16-20-34(21-17-32)77-54-50(64)46(60)43(47(61)51(54)65)42-44(58)48(62)53(75-3)49(63)45(42)59/h4-24H,1-3H3.
What are the key properties of 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile?
2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile has a molecular weight of 1072.85 g/mol, XLogP of 16.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(3-methylbenzoyl)phenyl]-6-methylbenzonitrile is sourced from PubChem (CID 58769562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).