(3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C49H40Br2N4O6 — CID 6661439

IUPAC(3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O
InChIInChI=1S/C49H40Br2N4O6/c1-54(2)31-18-14-29(15-19-31)52-53-30-16-20-32(21-17-30)55-47(59)34-23-22-33-36(41(34)48(55)60)24-38-45(57)35(27-10-6-4-7-11-27)26-40(56)49(38,28-12-8-5-9-13-28)42(33)37-25-39(61-3)46(58)44(51)43(37)50/h4-22,25-26,34,36,38,41-42,58H,23-24H2,1-3H3/b53-52+/t34-,36+,38-,41-,42+,49-/m0/s1
InChIKeyUCJIDWSDRMFCEN-ZZZYIEIFSA-N
MW940.69 g/mol
LogP10.44
Rot. Bonds8

About (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661439) has the molecular formula C49H40Br2N4O6 and a molecular weight of 940.69 g/mol. Its IUPAC name is (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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(3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6661439
Molecular FormulaC49H40Br2N4O6
Molecular Weight940.69 g/mol
Exact Mass938.13
IUPAC Name(3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O
InChIInChI=1S/C49H40Br2N4O6/c1-54(2)31-18-14-29(15-19-31)52-53-30-16-20-32(21-17-30)55-47(59)34-23-22-33-36(41(34)48(55)60)24-38-45(57)35(27-10-6-4-7-11-27)26-40(56)49(38,28-12-8-5-9-13-28)42(33)37-25-39(61-3)46(58)44(51)43(37)50/h4-22,25-26,34,36,38,41-42,58H,23-24H2,1-3H3/b53-52+/t34-,36+,38-,41-,42+,49-/m0/s1
InChIKeyUCJIDWSDRMFCEN-ZZZYIEIFSA-N
XLogP10.44
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.69
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4303413
(3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661417
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4547889
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5081446
2-cyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4104198
6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5155140
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660354
4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 4232986
2-(4-acetylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549824
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-chlorophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661304
2-(4-ethenylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5199594
2-(4-acetylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5065859

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661439) is (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O.
What is the InChIKey of (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is UCJIDWSDRMFCEN-ZZZYIEIFSA-N. The full InChI is InChI=1S/C49H40Br2N4O6/c1-54(2)31-18-14-29(15-19-31)52-53-30-16-20-32(21-17-30)55-47(59)34-23-22-33-36(41(34)48(55)60)24-38-45(57)35(27-10-6-4-7-11-27)26-40(56)49(38,28-12-8-5-9-13-28)42(33)37-25-39(61-3)46(58)44(51)43(37)50/h4-22,25-26,34,36,38,41-42,58H,23-24H2,1-3H3/b53-52+/t34-,36+,38-,41-,42+,49-/m0/s1.
What are the key properties of (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 940.69 g/mol, XLogP of 10.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,10aR,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 6661439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).