2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C34H29NO2 — CID 154970554

About 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 154970554) has the molecular formula C34H29NO2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 154970554
• Molecular Formula: C34H29NO2
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.22
• IUPAC Name: 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CN1c2ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc2C(C)(C)c2cc3c(cc21)CCCC3
• InChI: InChI=1S/C34H29NO2/c1-34(2)28-15-20(12-13-30(28)35(3)31-19-24-11-7-6-10-23(24)18-29(31)34)14-27-32(36)25-16-21-8-4-5-9-22(21)17-26(25)33(27)37/h4-5,8-9,12-19H,6-7,10-11H2,1-3H3
• InChIKey: IBSVYMCCOXFDCS-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 154970554) is 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is CN1c2ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc2C(C)(C)c2cc3c(cc21)CCCC3.

What is the InChIKey of 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is IBSVYMCCOXFDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO2/c1-34(2)28-15-20(12-13-30(28)35(3)31-19-24-11-7-6-10-23(24)18-29(31)34)14-27-32(36)25-16-21-8-4-5-9-22(21)17-26(25)33(27)37/h4-5,8-9,12-19H,6-7,10-11H2,1-3H3.

What are the key properties of 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 483.61 g/mol, XLogP of 7.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 154970554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).