2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C56H36N2O4 — CID 170019114

About 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 170019114) has the molecular formula C56H36N2O4 and a molecular weight of 800.91 g/mol. Its IUPAC name is 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 170019114
• Molecular Formula: C56H36N2O4
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.27
• IUPAC Name: 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1cc(C=C2C(=O)c3cc4ccccc4cc3C2=O)c2cc(N3c4ccccc4C(C)(C)c4c3ccc3cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc43)ccc21
• InChI: InChI=1S/C56H36N2O4/c1-56(2)47-14-8-9-15-49(47)58(38-18-21-48-40(29-38)37(30-57(48)3)28-46-54(61)43-26-34-12-6-7-13-35(34)27-44(43)55(46)62)50-20-17-36-22-31(16-19-39(36)51(50)56)23-45-52(59)41-24-32-10-4-5-11-33(32)25-42(41)53(45)60/h4-30H,1-3H3
• InChIKey: HYPDJMPSGLDLJC-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 76.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 170019114) is 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1cc(C=C2C(=O)c3cc4ccccc4cc3C2=O)c2cc(N3c4ccccc4C(C)(C)c4c3ccc3cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc43)ccc21.

What is the InChIKey of 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is HYPDJMPSGLDLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O4/c1-56(2)47-14-8-9-15-49(47)58(38-18-21-48-40(29-38)37(30-57(48)3)28-46-54(61)43-26-34-12-6-7-13-35(34)27-44(43)55(46)62)50-20-17-36-22-31(16-19-39(36)51(50)56)23-45-52(59)41-24-32-10-4-5-11-33(32)25-42(41)53(45)60/h4-30H,1-3H3.

What are the key properties of 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 800.91 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 170019114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).