4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one

C31H17Cl4N5O2 — CID 136600891

About 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one

4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one (PubChem CID 136600891) has the molecular formula C31H17Cl4N5O2 and a molecular weight of 633.32 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one
• PubChem CID: 136600891
• Molecular Formula: C31H17Cl4N5O2
• Molecular Weight: 633.32 g/mol
• Exact Mass: 631.01
• IUPAC Name: 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one
• SMILES: Cc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c1O
• InChI: InChI=1S/C31H17Cl4N5O2/c1-13-12-14-6-11-18-17-4-2-3-5-19(17)37-27(18)20(14)28(29(13)41)40-39-16-9-7-15(8-10-16)36-30-21-22(31(42)38-30)24(33)26(35)25(34)23(21)32/h2-12,37,41H,1H3,(H,36,38,42)/b40-39+
• InChIKey: JBMDOQGUFULZIA-XQQUEIPISA-N
• XLogP: 10.34
• TPSA: 102.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.32
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one?

The IUPAC name of 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one (CID 136600891) is 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one.

What is the SMILES notation for 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one?

The canonical SMILES for 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one is Cc1cc2ccc3c4ccccc4[nH]c3c2c(/N=N/c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c1O.

What is the InChIKey of 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one?

The InChIKey is JBMDOQGUFULZIA-XQQUEIPISA-N. The full InChI is InChI=1S/C31H17Cl4N5O2/c1-13-12-14-6-11-18-17-4-2-3-5-19(17)37-27(18)20(14)28(29(13)41)40-39-16-9-7-15(8-10-16)36-30-21-22(31(42)38-30)24(33)26(35)25(34)23(21)32/h2-12,37,41H,1H3,(H,36,38,42)/b40-39+.

What are the key properties of 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one?

4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one has a molecular weight of 633.32 g/mol, XLogP of 10.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one is sourced from PubChem (CID 136600891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).