4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol

C28H21Cl2N3O — CID 121471632

IUPAC4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C28H21Cl2N3O/c29-22-8-3-19(4-9-22)28(20-5-10-23(30)11-6-20)21-7-14-26-25(15-21)27(17-32-33-26)31-16-18-1-12-24(34)13-2-18/h1-15,17,28,34H,16H2,(H,31,33)
InChIKeyBATKBKOOTXKYDE-UHFFFAOYSA-N
MW486.40 g/mol
LogP7.43
Rot. Bonds6

About 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol

4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol (PubChem CID 121471632) has the molecular formula C28H21Cl2N3O and a molecular weight of 486.40 g/mol. Its IUPAC name is 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol
PubChem CID121471632
Molecular FormulaC28H21Cl2N3O
Molecular Weight486.40 g/mol
Exact Mass485.11
IUPAC Name4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C28H21Cl2N3O/c29-22-8-3-19(4-9-22)28(20-5-10-23(30)11-6-20)21-7-14-26-25(15-21)27(17-32-33-26)31-16-18-1-12-24(34)13-2-18/h1-15,17,28,34H,16H2,(H,31,33)
InChIKeyBATKBKOOTXKYDE-UHFFFAOYSA-N
XLogP7.43
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol 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 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol (CID 121471632) is 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol is Oc1ccc(CNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol?
The InChIKey is BATKBKOOTXKYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O/c29-22-8-3-19(4-9-22)28(20-5-10-23(30)11-6-20)21-7-14-26-25(15-21)27(17-32-33-26)31-16-18-1-12-24(34)13-2-18/h1-15,17,28,34H,16H2,(H,31,33).
What are the key properties of 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol?
4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol has a molecular weight of 486.40 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 121471632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).