2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione

C43H30N2O2 — CID 158644763

About 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 158644763) has the molecular formula C43H30N2O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 158644763
• Molecular Formula: C43H30N2O2
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccccc1)/C(=C\C=C1C(=O)c2cc4ccccc4cc2C1=O)N3c1ccccc1
• InChI: InChI=1S/C43H30N2O2/c1-43(2)36-20-12-11-19-31(36)33-25-38-39(26-37(33)43)45(30-17-7-4-8-18-30)40(44(38)29-15-5-3-6-16-29)22-21-32-41(46)34-23-27-13-9-10-14-28(27)24-35(34)42(32)47/h3-26H,1-2H3/b40-22-
• InChIKey: UQGKXZFTIPLQAY-BOABNOFISA-N
• XLogP: 10.28
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione (CID 158644763) is 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccccc1)/C(=C\C=C1C(=O)c2cc4ccccc4cc2C1=O)N3c1ccccc1.

What is the InChIKey of 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is UQGKXZFTIPLQAY-BOABNOFISA-N. The full InChI is InChI=1S/C43H30N2O2/c1-43(2)36-20-12-11-19-31(36)33-25-38-39(26-37(33)43)45(30-17-7-4-8-18-30)40(44(38)29-15-5-3-6-16-29)22-21-32-41(46)34-23-27-13-9-10-14-28(27)24-35(34)42(32)47/h3-26H,1-2H3/b40-22-.

What are the key properties of 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 606.73 g/mol, XLogP of 10.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 158644763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).