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

C47H39Cl3N6O6 — CID 6654941

About (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654941) has the molecular formula C47H39Cl3N6O6 and a molecular weight of 890.22 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654941
• Molecular Formula: C47H39Cl3N6O6
• Molecular Weight: 890.22 g/mol
• Exact Mass: 888.20
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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(O)cc2Cl)cc1
• InChI: InChI=1S/C47H39Cl3N6O6/c1-54(2)29-11-7-27(8-12-29)51-52-28-9-13-30(14-10-28)55-43(58)35-20-19-33-36(41(35)45(55)60)24-37-44(59)56(53-40-21-6-26(48)22-39(40)50)46(61)47(37,25-4-16-32(62-3)17-5-25)42(33)34-18-15-31(57)23-38(34)49/h4-19,21-23,35-37,41-42,53,57H,20,24H2,1-3H3/b52-51+/t35-,36+,37-,41-,42+,47+/m0/s1
• InChIKey: NRRJEWPDBRMMPK-HTZZCDNNSA-N
• XLogP: 10.03
• TPSA: 144.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.22
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654941) is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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(O)cc2Cl)cc1.

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

The InChIKey is NRRJEWPDBRMMPK-HTZZCDNNSA-N. The full InChI is InChI=1S/C47H39Cl3N6O6/c1-54(2)29-11-7-27(8-12-29)51-52-28-9-13-30(14-10-28)55-43(58)35-20-19-33-36(41(35)45(55)60)24-37-44(59)56(53-40-21-6-26(48)22-39(40)50)46(61)47(37,25-4-16-32(62-3)17-5-25)42(33)34-18-15-31(57)23-38(34)49/h4-19,21-23,35-37,41-42,53,57H,20,24H2,1-3H3/b52-51+/t35-,36+,37-,41-,42+,47+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 890.22 g/mol, XLogP of 10.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 6654941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).