2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline

C114H66N6O2S — CID 164998343

About 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline

2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline (PubChem CID 164998343) has the molecular formula C114H66N6O2S and a molecular weight of 1583.89 g/mol. Its IUPAC name is 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline.

Molecular Properties

• Compound Name: 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline
• PubChem CID: 164998343
• Molecular Formula: C114H66N6O2S
• Molecular Weight: 1583.89 g/mol
• Exact Mass: 1582.50
• IUPAC Name: 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5c4c4ccccc4c4oc6ccccc6c54)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5c4c4ccccc4c4sc6ccccc6c54)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5ccc6ccc7oc8ccccc8c7c6c54)c3)nc3ccccc23)cc1
• InChI: InChI=1S/2C38H22N2O.C38H22N2S/c1-2-8-25(9-3-1)37-29-10-4-6-12-31(29)39-38(40-37)27-18-20-28-26(22-27)17-16-23-14-15-24-19-21-33-36(35(24)34(23)28)30-11-5-7-13-32(30)41-33;2*1-2-10-23(11-3-1)36-29-14-6-8-16-32(29)39-38(40-36)25-19-20-26-24(22-25)18-21-31-34(26)27-12-4-5-13-28(27)37-35(31)30-15-7-9-17-33(30)41-37/h3*1-22H
• InChIKey: HWJAACTVCFJMAL-UHFFFAOYSA-N
• XLogP: 31.44
• TPSA: 103.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.89
LogP ≤ 5	31.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline?

The IUPAC name of 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline (CID 164998343) is 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline.

What is the SMILES notation for 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline?

The canonical SMILES for 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline is c1ccc(-c2nc(-c3ccc4c(ccc5c4c4ccccc4c4oc6ccccc6c54)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5c4c4ccccc4c4sc6ccccc6c54)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5ccc6ccc7oc8ccccc8c7c6c54)c3)nc3ccccc23)cc1.

What is the InChIKey of 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline?

The InChIKey is HWJAACTVCFJMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H22N2O.C38H22N2S/c1-2-8-25(9-3-1)37-29-10-4-6-12-31(29)39-38(40-37)27-18-20-28-26(22-27)17-16-23-14-15-24-19-21-33-36(35(24)34(23)28)30-11-5-7-13-32(30)41-33;2*1-2-10-23(11-3-1)36-29-14-6-8-16-32(29)39-38(40-36)25-19-20-26-24(22-25)18-21-31-34(26)27-12-4-5-13-28(27)37-35(31)30-15-7-9-17-33(30)41-37/h3*1-22H.

What are the key properties of 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline?

2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline has a molecular weight of 1583.89 g/mol, XLogP of 31.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline is sourced from PubChem (CID 164998343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).