3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline

C42H24N2O — CID 167698842

About 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline

3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline (PubChem CID 167698842) has the molecular formula C42H24N2O and a molecular weight of 572.67 g/mol. Its IUPAC name is 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline.

Molecular Properties

• Compound Name: 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline
• PubChem CID: 167698842
• Molecular Formula: C42H24N2O
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.19
• IUPAC Name: 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3c4ccc4oc5ccccc5c43)nc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/C42H24N2O/c1-2-11-26(12-3-1)41-39-28-13-5-4-10-25(28)19-22-35(39)43-42(44-41)27-18-20-30-32-21-23-37-40(33-16-8-9-17-36(33)45-37)38(32)31-15-7-6-14-29(31)34(30)24-27/h1-24H
• InChIKey: DGIUQPKWSGOOKZ-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	11.48
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 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline?

The IUPAC name of 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline (CID 167698842) is 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline.

What is the SMILES notation for 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline?

The canonical SMILES for 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3c3c4ccc4oc5ccccc5c43)nc3ccc4ccccc4c23)cc1.

What is the InChIKey of 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline?

The InChIKey is DGIUQPKWSGOOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O/c1-2-11-26(12-3-1)41-39-28-13-5-4-10-25(28)19-22-35(39)43-42(44-41)27-18-20-30-32-21-23-37-40(33-16-8-9-17-36(33)45-37)38(32)31-15-7-6-14-29(31)34(30)24-27/h1-24H.

What are the key properties of 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline?

3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline has a molecular weight of 572.67 g/mol, XLogP of 11.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline is sourced from PubChem (CID 167698842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).