2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline

C42H26N2 — CID 167087669

About 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline

2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline (PubChem CID 167087669) has the molecular formula C42H26N2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline.

Molecular Properties

• Compound Name: 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
• PubChem CID: 167087669
• Molecular Formula: C42H26N2
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc5c4ccc4ccc6c7ccccc7ccc6c45)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C42H26N2/c1-2-9-27(10-3-1)28-17-19-31(20-18-28)41-38-13-6-7-16-39(38)43-42(44-41)37-15-8-14-35-34(37)25-23-30-22-24-33-32-12-5-4-11-29(32)21-26-36(33)40(30)35/h1-26H
• InChIKey: JEOMLTJJMXKSDU-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline?

The IUPAC name of 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline (CID 167087669) is 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline.

What is the SMILES notation for 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline?

The canonical SMILES for 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline is c1ccc(-c2ccc(-c3nc(-c4cccc5c4ccc4ccc6c7ccccc7ccc6c45)nc4ccccc34)cc2)cc1.

What is the InChIKey of 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline?

The InChIKey is JEOMLTJJMXKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2/c1-2-9-27(10-3-1)28-17-19-31(20-18-28)41-38-13-6-7-16-39(38)43-42(44-41)37-15-8-14-35-34(37)25-23-30-22-24-33-32-12-5-4-11-29(32)21-26-36(33)40(30)35/h1-26H.

What are the key properties of 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline?

2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline has a molecular weight of 558.68 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline is sourced from PubChem (CID 167087669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).