4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline

C32H28Cl2N4 — CID 121471775

IUPAC4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(N4CCN(Cc5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C32H28Cl2N4/c33-27-11-6-24(7-12-27)32(25-8-13-28(34)14-9-25)26-10-15-30-29(20-26)31(21-35-36-30)38-18-16-37(17-19-38)22-23-4-2-1-3-5-23/h1-15,20-21,32H,16-19,22H2
InChIKeyJJTOUWBRMZNHJJ-UHFFFAOYSA-N
MW539.51 g/mol
LogP7.44
Rot. Bonds6

About 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline

4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline (PubChem CID 121471775) has the molecular formula C32H28Cl2N4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline
PubChem CID121471775
Molecular FormulaC32H28Cl2N4
Molecular Weight539.51 g/mol
Exact Mass538.17
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(N4CCN(Cc5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C32H28Cl2N4/c33-27-11-6-24(7-12-27)32(25-8-13-28(34)14-9-25)26-10-15-30-29(20-26)31(21-35-36-30)38-18-16-37(17-19-38)22-23-4-2-1-3-5-23/h1-15,20-21,32H,16-19,22H2
InChIKeyJJTOUWBRMZNHJJ-UHFFFAOYSA-N
XLogP7.44
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline (CID 121471775) is 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline is Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(N4CCN(Cc5ccccc5)CC4)c3c2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline?
The InChIKey is JJTOUWBRMZNHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4/c33-27-11-6-24(7-12-27)32(25-8-13-28(34)14-9-25)26-10-15-30-29(20-26)31(21-35-36-30)38-18-16-37(17-19-38)22-23-4-2-1-3-5-23/h1-15,20-21,32H,16-19,22H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline?
4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline has a molecular weight of 539.51 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-[bis(4-chlorophenyl)methyl]cinnoline is sourced from PubChem (CID 121471775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).