CID 139134161

C41H29ClN4O — CID 139134161

IUPAC—
SMILES[Cl-].c1ccc(-c2c3ccc([nH]3)c3ccc([nH]3)[c+](-c3ccccc3)c3ccc([nH]3)c3ccc([nH]3)c(-c3ccccc3)c3ccc2o3)cc1
InChIInChI=1S/C41H29N4O.ClH/c1-4-10-26(11-5-1)39-33-20-16-29(42-33)31-18-22-35(44-31)40(27-12-6-2-7-13-27)37-24-25-38(46-37)41(28-14-8-3-9-15-28)36-23-19-32(45-36)30-17-21-34(39)43-30;/h1-25,42-45H;1H/q+1;/p-1/b40-37+,41-38+;
InChIKeyZLGDQOUCSPRASC-KBVJGTEMSA-M
MW629.16 g/mol
LogP8.33
Rot. Bonds3

About CID 139134161

CID 139134161 (PubChem CID 139134161) has the molecular formula C41H29ClN4O and a molecular weight of 629.16 g/mol.

Molecular Properties

Compound NameCID 139134161
PubChem CID139134161
Molecular FormulaC41H29ClN4O
Molecular Weight629.16 g/mol
Exact Mass628.20
IUPAC Name—
SMILES[Cl-].c1ccc(-c2c3ccc([nH]3)c3ccc([nH]3)[c+](-c3ccccc3)c3ccc([nH]3)c3ccc([nH]3)c(-c3ccccc3)c3ccc2o3)cc1
InChIInChI=1S/C41H29N4O.ClH/c1-4-10-26(11-5-1)39-33-20-16-29(42-33)31-18-22-35(44-31)40(27-12-6-2-7-13-27)37-24-25-38(46-37)41(28-14-8-3-9-15-28)36-23-19-32(45-36)30-17-21-34(39)43-30;/h1-25,42-45H;1H/q+1;/p-1/b40-37+,41-38+;
InChIKeyZLGDQOUCSPRASC-KBVJGTEMSA-M
XLogP8.33
TPSA76.30 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139134161?
The IUPAC name of CID 139134161 (CID 139134161) is not available.
What is the SMILES notation for CID 139134161?
The canonical SMILES for CID 139134161 is [Cl-].c1ccc(-c2c3ccc([nH]3)c3ccc([nH]3)[c+](-c3ccccc3)c3ccc([nH]3)c3ccc([nH]3)c(-c3ccccc3)c3ccc2o3)cc1.
What is the InChIKey of CID 139134161?
The InChIKey is ZLGDQOUCSPRASC-KBVJGTEMSA-M. The full InChI is InChI=1S/C41H29N4O.ClH/c1-4-10-26(11-5-1)39-33-20-16-29(42-33)31-18-22-35(44-31)40(27-12-6-2-7-13-27)37-24-25-38(46-37)41(28-14-8-3-9-15-28)36-23-19-32(45-36)30-17-21-34(39)43-30;/h1-25,42-45H;1H/q+1;/p-1/b40-37+,41-38+;.
What are the key properties of CID 139134161?
CID 139134161 has a molecular weight of 629.16 g/mol, XLogP of 8.33, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139134161 is sourced from PubChem (CID 139134161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).