N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine

C71H59Cl3N4OP2 — CID 159205621

IUPACN-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine
SMILESCC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Clc1cc(Cl)c2ccccc2n1.Clc1cc(NCc2ccccc2)nc2ccccc12.NCc1ccccc1
InChIInChI=1S/C39H32OP2.C16H13ClN2.C9H5Cl2N.C7H9N/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;17-14-10-16(18-11-12-6-2-1-3-7-12)19-15-9-5-4-8-13(14)15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;8-6-7-4-2-1-3-5-7/h3-28H,1-2H3;1-10H,11H2,(H,18,19);1-5H;1-5H,6,8H2
InChIKeyKPVOTSUGYJCXEQ-UHFFFAOYSA-N
MW1152.59 g/mol
LogP16.82
Rot. Bonds10

About N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine

N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine (PubChem CID 159205621) has the molecular formula C71H59Cl3N4OP2 and a molecular weight of 1152.59 g/mol. Its IUPAC name is N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine
PubChem CID159205621
Molecular FormulaC71H59Cl3N4OP2
Molecular Weight1152.59 g/mol
Exact Mass1150.32
IUPAC NameN-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine
SMILESCC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Clc1cc(Cl)c2ccccc2n1.Clc1cc(NCc2ccccc2)nc2ccccc12.NCc1ccccc1
InChIInChI=1S/C39H32OP2.C16H13ClN2.C9H5Cl2N.C7H9N/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;17-14-10-16(18-11-12-6-2-1-3-7-12)19-15-9-5-4-8-13(14)15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;8-6-7-4-2-1-3-5-7/h3-28H,1-2H3;1-10H,11H2,(H,18,19);1-5H;1-5H,6,8H2
InChIKeyKPVOTSUGYJCXEQ-UHFFFAOYSA-N
XLogP16.82
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.59
LogP ≤ 516.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine?
The IUPAC name of N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine (CID 159205621) is N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine.
What is the SMILES notation for N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine?
The canonical SMILES for N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine is CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Clc1cc(Cl)c2ccccc2n1.Clc1cc(NCc2ccccc2)nc2ccccc12.NCc1ccccc1.
What is the InChIKey of N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine?
The InChIKey is KPVOTSUGYJCXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32OP2.C16H13ClN2.C9H5Cl2N.C7H9N/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;17-14-10-16(18-11-12-6-2-1-3-7-12)19-15-9-5-4-8-13(14)15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;8-6-7-4-2-1-3-5-7/h3-28H,1-2H3;1-10H,11H2,(H,18,19);1-5H;1-5H,6,8H2.
What are the key properties of N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine?
N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine has a molecular weight of 1152.59 g/mol, XLogP of 16.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloroquinolin-2-amine;2,4-dichloroquinoline;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;phenylmethanamine is sourced from PubChem (CID 159205621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).