9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H31BrN4O5 — CID 5000774

About 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5000774) has the molecular formula C40H31BrN4O5 and a molecular weight of 727.62 g/mol. Its IUPAC name is 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5000774
• Molecular Formula: C40H31BrN4O5
• Molecular Weight: 727.62 g/mol
• Exact Mass: 726.15
• IUPAC Name: 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CN(C)c1ccc(/N=N/c2ccc(N3C(=O)C4CC=C5C(c6ccc(O)c7ccccc67)C6=C(CC5C4C3=O)C(=O)C(Br)=CC6=O)cc2)cc1
• InChI: InChI=1S/C40H31BrN4O5/c1-44(2)23-11-7-21(8-12-23)42-43-22-9-13-24(14-10-22)45-39(49)29-16-15-28-30(36(29)40(45)50)19-31-37(34(47)20-32(41)38(31)48)35(28)27-17-18-33(46)26-6-4-3-5-25(26)27/h3-15,17-18,20,29-30,35-36,46H,16,19H2,1-2H3/b43-42+
• InChIKey: QPNNAOQVXVVSLG-HBSCQBRPSA-N
• XLogP: 7.99
• TPSA: 119.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.62
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5000774) is 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CN(C)c1ccc(/N=N/c2ccc(N3C(=O)C4CC=C5C(c6ccc(O)c7ccccc67)C6=C(CC5C4C3=O)C(=O)C(Br)=CC6=O)cc2)cc1.

What is the InChIKey of 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is QPNNAOQVXVVSLG-HBSCQBRPSA-N. The full InChI is InChI=1S/C40H31BrN4O5/c1-44(2)23-11-7-21(8-12-23)42-43-22-9-13-24(14-10-22)45-39(49)29-16-15-28-30(36(29)40(45)50)19-31-37(34(47)20-32(41)38(31)48)35(28)27-17-18-33(46)26-6-4-3-5-25(26)27/h3-15,17-18,20,29-30,35-36,46H,16,19H2,1-2H3/b43-42+.

What are the key properties of 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 727.62 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5000774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).