CID 122379418

C58H34F6N2 — CID 122379418

IUPAC—
SMILESFC(F)(F)c1ccc2c(c1)C1(c3cc4c(cc3-2)-c2ccc(C(F)(F)F)cc2C42c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc2N(c2ccccc2)c2ccccc21
InChIInChI=1S/C58H34F6N2/c59-57(60,61)35-27-29-39-41-33-42-40-30-28-36(58(62,63)64)32-48(40)56(45-21-9-13-25-53(45)66(38-17-5-2-6-18-38)54-26-14-10-22-46(54)56)50(42)34-49(41)55(47(39)31-35)43-19-7-11-23-51(43)65(37-15-3-1-4-16-37)52-24-12-8-20-44(52)55/h1-34H
InChIKeyYYSBOVNKROVZMN-UHFFFAOYSA-N
MW872.91 g/mol
LogP16.02
Rot. Bonds2

About CID 122379418

CID 122379418 (PubChem CID 122379418) has the molecular formula C58H34F6N2 and a molecular weight of 872.91 g/mol.

Molecular Properties

Compound NameCID 122379418
PubChem CID122379418
Molecular FormulaC58H34F6N2
Molecular Weight872.91 g/mol
Exact Mass872.26
IUPAC Name—
SMILESFC(F)(F)c1ccc2c(c1)C1(c3cc4c(cc3-2)-c2ccc(C(F)(F)F)cc2C42c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc2N(c2ccccc2)c2ccccc21
InChIInChI=1S/C58H34F6N2/c59-57(60,61)35-27-29-39-41-33-42-40-30-28-36(58(62,63)64)32-48(40)56(45-21-9-13-25-53(45)66(38-17-5-2-6-18-38)54-26-14-10-22-46(54)56)50(42)34-49(41)55(47(39)31-35)43-19-7-11-23-51(43)65(37-15-3-1-4-16-37)52-24-12-8-20-44(52)55/h1-34H
InChIKeyYYSBOVNKROVZMN-UHFFFAOYSA-N
XLogP16.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.91
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze CID 122379418 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 122379418?
The IUPAC name of CID 122379418 (CID 122379418) is not available.
What is the SMILES notation for CID 122379418?
The canonical SMILES for CID 122379418 is FC(F)(F)c1ccc2c(c1)C1(c3cc4c(cc3-2)-c2ccc(C(F)(F)F)cc2C42c3ccccc3N(c3ccccc3)c3ccccc32)c2ccccc2N(c2ccccc2)c2ccccc21.
What is the InChIKey of CID 122379418?
The InChIKey is YYSBOVNKROVZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F6N2/c59-57(60,61)35-27-29-39-41-33-42-40-30-28-36(58(62,63)64)32-48(40)56(45-21-9-13-25-53(45)66(38-17-5-2-6-18-38)54-26-14-10-22-46(54)56)50(42)34-49(41)55(47(39)31-35)43-19-7-11-23-51(43)65(37-15-3-1-4-16-37)52-24-12-8-20-44(52)55/h1-34H.
What are the key properties of CID 122379418?
CID 122379418 has a molecular weight of 872.91 g/mol, XLogP of 16.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122379418 is sourced from PubChem (CID 122379418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).