6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C42H33ClN4O9 — CID 4618533

About 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4618533) has the molecular formula C42H33ClN4O9 and a molecular weight of 773.20 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4618533
• Molecular Formula: C42H33ClN4O9
• Molecular Weight: 773.20 g/mol
• Exact Mass: 772.19
• IUPAC Name: 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4cc(Cl)ccc4O)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C42H33ClN4O9/c1-44(2)38-32(46(53)54)18-25(19-33(38)47(55)56)45-40(51)27-15-14-26-29(36(27)41(45)52)20-31-39(50)28(22-9-5-3-6-10-22)21-35(49)42(31,23-11-7-4-8-12-23)37(26)30-17-24(43)13-16-34(30)48/h3-14,16-19,21,27,29,31,36-37,48H,15,20H2,1-2H3
• InChIKey: APQISKJUVQZPKJ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.20
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4618533) is 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4cc(Cl)ccc4O)C3C2=O)cc1[N+](=O)[O-].

What is the InChIKey of 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is APQISKJUVQZPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33ClN4O9/c1-44(2)38-32(46(53)54)18-25(19-33(38)47(55)56)45-40(51)27-15-14-26-29(36(27)41(45)52)20-31-39(50)28(22-9-5-3-6-10-22)21-35(49)42(31,23-11-7-4-8-12-23)37(26)30-17-24(43)13-16-34(30)48/h3-14,16-19,21,27,29,31,36-37,48H,15,20H2,1-2H3.

What are the key properties of 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 773.20 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4618533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).