(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C44H34Cl2FN5O5 — CID 6647607

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN(C)c1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@@]4(Cl)C(=O)N(c6ccc(F)cc6)C(=O)[C@@]4(Cl)[C@H]5c4c(O)ccc5ccccc45)C3=O)cc2)cc1
InChIInChI=1S/C44H34Cl2FN5O5/c1-50(2)28-16-10-26(11-17-28)48-49-27-12-18-29(19-13-27)51-39(54)33-21-20-32-34(36(33)40(51)55)23-43(45)41(56)52(30-14-8-25(47)9-15-30)42(57)44(43,46)38(32)37-31-6-4-3-5-24(31)7-22-35(37)53/h3-20,22,33-34,36,38,53H,21,23H2,1-2H3/b49-48+/t33-,34+,36-,38+,43+,44-/m0/s1
InChIKeyHTSSSPDHUUYBEY-XPNVEABTSA-N
MW802.69 g/mol
LogP8.93
Rot. Bonds6

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6647607) has the molecular formula C44H34Cl2FN5O5 and a molecular weight of 802.69 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6647607
Molecular FormulaC44H34Cl2FN5O5
Molecular Weight802.69 g/mol
Exact Mass801.19
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN(C)c1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@@]4(Cl)C(=O)N(c6ccc(F)cc6)C(=O)[C@@]4(Cl)[C@H]5c4c(O)ccc5ccccc45)C3=O)cc2)cc1
InChIInChI=1S/C44H34Cl2FN5O5/c1-50(2)28-16-10-26(11-17-28)48-49-27-12-18-29(19-13-27)51-39(54)33-21-20-32-34(36(33)40(51)55)23-43(45)41(56)52(30-14-8-25(47)9-15-30)42(57)44(43,46)38(32)37-31-6-4-3-5-24(31)7-22-35(37)53/h3-20,22,33-34,36,38,53H,21,23H2,1-2H3/b49-48+/t33-,34+,36-,38+,43+,44-/m0/s1
InChIKeyHTSSSPDHUUYBEY-XPNVEABTSA-N
XLogP8.93
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.69
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4180020
2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5202022
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4156545
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647591
6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4687795
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644187
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647548
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644833
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-2-(4-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647636
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3340290
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3271753
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3575890

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6647607) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@@]4(Cl)C(=O)N(c6ccc(F)cc6)C(=O)[C@@]4(Cl)[C@H]5c4c(O)ccc5ccccc45)C3=O)cc2)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is HTSSSPDHUUYBEY-XPNVEABTSA-N. The full InChI is InChI=1S/C44H34Cl2FN5O5/c1-50(2)28-16-10-26(11-17-28)48-49-27-12-18-29(19-13-27)51-39(54)33-21-20-32-34(36(33)40(51)55)23-43(45)41(56)52(30-14-8-25(47)9-15-30)42(57)44(43,46)38(32)37-31-6-4-3-5-24(31)7-22-35(37)53/h3-20,22,33-34,36,38,53H,21,23H2,1-2H3/b49-48+/t33-,34+,36-,38+,43+,44-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 802.69 g/mol, XLogP of 8.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6647607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).