2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline

C41H28N2 — CID 118472845

About 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline

2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline (PubChem CID 118472845) has the molecular formula C41H28N2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline.

Molecular Properties

• Compound Name: 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline
• PubChem CID: 118472845
• Molecular Formula: C41H28N2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline
• SMILES: CC1(C)c2cc(-c3nc(-c4ccccc4)c4ccccc4n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
• InChI: InChI=1S/C41H28N2/c1-41(2)36-22-26(40-42-38-19-11-10-18-32(38)39(43-40)25-12-4-3-5-13-25)20-21-31(36)35-23-33-29-16-8-6-14-27(29)28-15-7-9-17-30(28)34(33)24-37(35)41/h3-24H,1-2H3
• InChIKey: IKQHDYUKRKDNHG-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	10.73
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-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline?

The IUPAC name of 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline (CID 118472845) is 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline.

What is the SMILES notation for 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline?

The canonical SMILES for 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline is CC1(C)c2cc(-c3nc(-c4ccccc4)c4ccccc4n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.

What is the InChIKey of 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline?

The InChIKey is IKQHDYUKRKDNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2/c1-41(2)36-22-26(40-42-38-19-11-10-18-32(38)39(43-40)25-12-4-3-5-13-25)20-21-31(36)35-23-33-29-16-8-6-14-27(29)28-15-7-9-17-30(28)34(33)24-37(35)41/h3-24H,1-2H3.

What are the key properties of 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline?

2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline has a molecular weight of 548.69 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline is sourced from PubChem (CID 118472845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).