5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione

C37H32N2O3 — CID 163790501

About 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione

5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione (PubChem CID 163790501) has the molecular formula C37H32N2O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
• PubChem CID: 163790501
• Molecular Formula: C37H32N2O3
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.24
• IUPAC Name: 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
• SMILES: CCCCCCCCn1c(=CC2=C(O)C(=CC3=Nc4cccc5cccc3c45)C(=O)C2=O)c2cccc3cccc1c32
• InChI: InChI=1S/C37H32N2O3/c1-2-3-4-5-6-7-20-39-31-19-11-15-24-13-9-17-26(34(24)31)32(39)22-28-35(40)27(36(41)37(28)42)21-30-25-16-8-12-23-14-10-18-29(38-30)33(23)25/h8-19,21-22,40H,2-7,20H2,1H3
• InChIKey: REJOJPRPKTXNPF-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 71.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione?

The IUPAC name of 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione (CID 163790501) is 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione.

What is the SMILES notation for 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione?

The canonical SMILES for 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione is CCCCCCCCn1c(=CC2=C(O)C(=CC3=Nc4cccc5cccc3c45)C(=O)C2=O)c2cccc3cccc1c32.

What is the InChIKey of 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione?

The InChIKey is REJOJPRPKTXNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O3/c1-2-3-4-5-6-7-20-39-31-19-11-15-24-13-9-17-26(34(24)31)32(39)22-28-35(40)27(36(41)37(28)42)21-30-25-16-8-12-23-14-10-18-29(38-30)33(23)25/h8-19,21-22,40H,2-7,20H2,1H3.

What are the key properties of 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione?

5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione has a molecular weight of 552.67 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzo[cd]indol-2-ylmethylidene)-4-hydroxy-3-[(1-octylbenzo[cd]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione is sourced from PubChem (CID 163790501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).