(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C46H40Cl2N6O7 — CID 6655473

About (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655473) has the molecular formula C46H40Cl2N6O7 and a molecular weight of 859.77 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655473
• Molecular Formula: C46H40Cl2N6O7
• Molecular Weight: 859.77 g/mol
• Exact Mass: 858.23
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(CO)o2)cc1
• InChI: InChI=1S/C46H40Cl2N6O7/c1-52(2)29-11-7-27(8-12-29)49-50-28-9-13-30(14-10-28)53-42(56)34-19-18-33-35(40(34)44(53)58)23-36-43(57)54(51-38-20-6-26(47)22-37(38)48)45(59)46(36,25-4-15-31(60-3)16-5-25)41(33)39-21-17-32(24-55)61-39/h4-18,20-22,34-36,40-41,51,55H,19,23-24H2,1-3H3/b50-49+/t34-,35+,36-,40-,41+,46+/m0/s1
• InChIKey: VISKNDRROOKMKL-IERSSFFLSA-N
• XLogP: 8.76
• TPSA: 157.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.77
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655473) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(CO)o2)cc1.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is VISKNDRROOKMKL-IERSSFFLSA-N. The full InChI is InChI=1S/C46H40Cl2N6O7/c1-52(2)29-11-7-27(8-12-29)49-50-28-9-13-30(14-10-28)53-42(56)34-19-18-33-35(40(34)44(53)58)23-36-43(57)54(51-38-20-6-26(47)22-37(38)48)45(59)46(36,25-4-15-31(60-3)16-5-25)41(33)39-21-17-32(24-55)61-39/h4-18,20-22,34-36,40-41,51,55H,19,23-24H2,1-3H3/b50-49+/t34-,35+,36-,40-,41+,46+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 859.77 g/mol, XLogP of 8.76, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6655473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).