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

C45H38N4O10 — CID 3298394

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

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3298394) has the molecular formula C45H38N4O10 and a molecular weight of 794.82 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3298394
• Molecular Formula: C45H38N4O10
• Molecular Weight: 794.82 g/mol
• Exact Mass: 794.26
• IUPAC Name: 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C23c2ccccc2)ccc1O
• InChI: InChI=1S/C45H38N4O10/c1-46(2)41-35(48(55)56)21-28(22-36(41)49(57)58)47-43(53)30-17-16-29-32(40(30)44(47)54)23-34-42(52)31(26-10-6-4-7-11-26)24-39(51)45(34,27-12-8-5-9-13-27)33(29)18-14-25-15-19-37(50)38(20-25)59-3/h4-16,18-22,24,30,32-34,40,50H,17,23H2,1-3H3
• InChIKey: DJBVEVCCEWKRPI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 190.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.82
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3298394) is 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C23c2ccccc2)ccc1O.

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

The InChIKey is DJBVEVCCEWKRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N4O10/c1-46(2)41-35(48(55)56)21-28(22-36(41)49(57)58)47-43(53)30-17-16-29-32(40(30)44(47)54)23-34-42(52)31(26-10-6-4-7-11-26)24-39(51)45(34,27-12-8-5-9-13-27)33(29)18-14-25-15-19-37(50)38(20-25)59-3/h4-16,18-22,24,30,32-34,40,50H,17,23H2,1-3H3.

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

2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 794.82 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 3298394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).