2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C51H48N8O6 — CID 5051427

IUPAC2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)C23)ccc1O
InChIInChI=1S/C51H48N8O6/c1-56(2)35-16-8-31(9-17-35)52-54-33-12-20-37(21-13-33)58-48(61)41-26-25-39-40(24-6-30-7-27-44(60)45(28-30)65-5)46-43(29-42(39)47(41)51(58)64)49(62)59(50(46)63)38-22-14-34(15-23-38)55-53-32-10-18-36(19-11-32)57(3)4/h6-25,27-28,40-43,46-47,60H,26,29H2,1-5H3/b24-6?,54-52+,55-53+
InChIKeyFUNDQBAPIBZTER-JDSLMBMNSA-N
MW869.00 g/mol
LogP9.95
Rot. Bonds11

About 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5051427) has the molecular formula C51H48N8O6 and a molecular weight of 869.00 g/mol. Its IUPAC name is 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5051427
Molecular FormulaC51H48N8O6
Molecular Weight869.00 g/mol
Exact Mass868.37
IUPAC Name2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)C23)ccc1O
InChIInChI=1S/C51H48N8O6/c1-56(2)35-16-8-31(9-17-35)52-54-33-12-20-37(21-13-33)58-48(61)41-26-25-39-40(24-6-30-7-27-44(60)45(28-30)65-5)46-43(29-42(39)47(41)51(58)64)49(62)59(50(46)63)38-22-14-34(15-23-38)55-53-32-10-18-36(19-11-32)57(3)4/h6-25,27-28,40-43,46-47,60H,26,29H2,1-5H3/b24-6?,54-52+,55-53+
InChIKeyFUNDQBAPIBZTER-JDSLMBMNSA-N
XLogP9.95
TPSA160.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.00
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-bromophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638937
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3427083
2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4639339
(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide
CID 6638953
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638934
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4172599
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638973
8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3587041
3-[8-(2-carboxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3542989
(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638941
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638980
(3aS,6S,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653611

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5051427) is 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)C23)ccc1O.
What is the InChIKey of 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is FUNDQBAPIBZTER-JDSLMBMNSA-N. The full InChI is InChI=1S/C51H48N8O6/c1-56(2)35-16-8-31(9-17-35)52-54-33-12-20-37(21-13-33)58-48(61)41-26-25-39-40(24-6-30-7-27-44(60)45(28-30)65-5)46-43(29-42(39)47(41)51(58)64)49(62)59(50(46)63)38-22-14-34(15-23-38)55-53-32-10-18-36(19-11-32)57(3)4/h6-25,27-28,40-43,46-47,60H,26,29H2,1-5H3/b24-6?,54-52+,55-53+.
What are the key properties of 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 869.00 g/mol, XLogP of 9.95, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5051427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).