4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine

C33H30Cl2N4 — CID 162657050

IUPAC4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCC(Nc5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C33H30Cl2N4/c34-25-11-6-22(7-12-25)33(23-8-13-26(35)14-9-23)24-10-19-31-30(20-24)32(21-36-39-31)38-29-17-15-28(16-18-29)37-27-4-2-1-3-5-27/h1-14,19-21,28-29,33,37H,15-18H2,(H,38,39)
InChIKeyNQSYNOBJGHEEQR-UHFFFAOYSA-N
MW553.54 g/mol
LogP8.95
Rot. Bonds7

About 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine

4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine (PubChem CID 162657050) has the molecular formula C33H30Cl2N4 and a molecular weight of 553.54 g/mol. Its IUPAC name is 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine
PubChem CID162657050
Molecular FormulaC33H30Cl2N4
Molecular Weight553.54 g/mol
Exact Mass552.18
IUPAC Name4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCC(Nc5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C33H30Cl2N4/c34-25-11-6-22(7-12-25)33(23-8-13-26(35)14-9-23)24-10-19-31-30(20-24)32(21-36-39-31)38-29-17-15-28(16-18-29)37-27-4-2-1-3-5-27/h1-14,19-21,28-29,33,37H,15-18H2,(H,38,39)
InChIKeyNQSYNOBJGHEEQR-UHFFFAOYSA-N
XLogP8.95
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine
CID 121476398
methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate
CID 121471631
[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 118916273
N-cyclopropylaniline;hydrochloride
CID 44717153
4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one
CID 118324141
1-benzhydryl-4-chlorobenzene
CID 13050205
6-[bis(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
CID 118916113
N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine
CID 145265506
3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid
CID 118916159
N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol
CID 145265505
N-(3-methylcyclohexyl)cinnolin-4-amine
CID 63588258
6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
CID 118916016

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine (CID 162657050) is 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine is Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCC(Nc5ccccc5)CC4)c3c2)cc1.
What is the InChIKey of 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine?
The InChIKey is NQSYNOBJGHEEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N4/c34-25-11-6-22(7-12-25)33(23-8-13-26(35)14-9-23)24-10-19-31-30(20-24)32(21-36-39-31)38-29-17-15-28(16-18-29)37-27-4-2-1-3-5-27/h1-14,19-21,28-29,33,37H,15-18H2,(H,38,39).
What are the key properties of 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine?
4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine has a molecular weight of 553.54 g/mol, XLogP of 8.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine is sourced from PubChem (CID 162657050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).