6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole

C41H29N3 — CID 144827727

About 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole

6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole (PubChem CID 144827727) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole.

Molecular Properties

• Compound Name: 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole
• PubChem CID: 144827727
• Molecular Formula: C41H29N3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.24
• IUPAC Name: 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole
• SMILES: CC1(C)c2ccccc2-c2c1n(-c1cccc(-c3nc(-c4ccccc4)c4ccc5ccccc5c4n3)c1)c1ccccc21
• InChI: InChI=1S/C41H29N3/c1-41(2)34-21-10-8-19-31(34)36-32-20-9-11-22-35(32)44(39(36)41)29-17-12-16-28(25-29)40-42-37(27-14-4-3-5-15-27)33-24-23-26-13-6-7-18-30(26)38(33)43-40/h3-25H,1-2H3
• InChIKey: GLAPNGVIUZUABO-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole?

The IUPAC name of 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole (CID 144827727) is 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole.

What is the SMILES notation for 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole?

The canonical SMILES for 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole is CC1(C)c2ccccc2-c2c1n(-c1cccc(-c3nc(-c4ccccc4)c4ccc5ccccc5c4n3)c1)c1ccccc21.

What is the InChIKey of 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole?

The InChIKey is GLAPNGVIUZUABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3/c1-41(2)34-21-10-8-19-31(34)36-32-20-9-11-22-35(32)44(39(36)41)29-17-12-16-28(25-29)40-42-37(27-14-4-3-5-15-27)33-24-23-26-13-6-7-18-30(26)38(33)43-40/h3-25H,1-2H3.

What are the key properties of 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole?

6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole has a molecular weight of 563.70 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-5-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]indeno[2,1-b]indole is sourced from PubChem (CID 144827727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).