2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine

C32H32ClN3O — CID 72700813

IUPAC2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
SMILESCCNc1cc2c(cc1C)C1(c3ccccc3CN1c1ccc(Cl)cc1)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C32H32ClN3O/c1-5-34-28-17-30-26(15-20(28)3)32(27-16-21(4)29(35-6-2)18-31(27)37-30)25-10-8-7-9-22(25)19-36(32)24-13-11-23(33)12-14-24/h7-18,34-35H,5-6,19H2,1-4H3
InChIKeyJWPBWOAZBZYANB-UHFFFAOYSA-N
MW510.08 g/mol
LogP8.24
Rot. Bonds5

About 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine

2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine (PubChem CID 72700813) has the molecular formula C32H32ClN3O and a molecular weight of 510.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
PubChem CID72700813
Molecular FormulaC32H32ClN3O
Molecular Weight510.08 g/mol
Exact Mass509.22
IUPAC Name2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
SMILESCCNc1cc2c(cc1C)C1(c3ccccc3CN1c1ccc(Cl)cc1)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C32H32ClN3O/c1-5-34-28-17-30-26(15-20(28)3)32(27-16-21(4)29(35-6-2)18-31(27)37-30)25-10-8-7-9-22(25)19-36(32)24-13-11-23(33)12-14-24/h7-18,34-35H,5-6,19H2,1-4H3
InChIKeyJWPBWOAZBZYANB-UHFFFAOYSA-N
XLogP8.24
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine?
The IUPAC name of 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine (CID 72700813) is 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine.
What is the SMILES notation for 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine?
The canonical SMILES for 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine is CCNc1cc2c(cc1C)C1(c3ccccc3CN1c1ccc(Cl)cc1)c1cc(C)c(NCC)cc1O2.
What is the InChIKey of 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine?
The InChIKey is JWPBWOAZBZYANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O/c1-5-34-28-17-30-26(15-20(28)3)32(27-16-21(4)29(35-6-2)18-31(27)37-30)25-10-8-7-9-22(25)19-36(32)24-13-11-23(33)12-14-24/h7-18,34-35H,5-6,19H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine?
2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine has a molecular weight of 510.08 g/mol, XLogP of 8.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine is sourced from PubChem (CID 72700813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).