4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline

C124H74N6O — CID 167694805

About 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline

4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline (PubChem CID 167694805) has the molecular formula C124H74N6O and a molecular weight of 1664.00 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline.

Molecular Properties

• Compound Name: 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline
• PubChem CID: 167694805
• Molecular Formula: C124H74N6O
• Molecular Weight: 1664.00 g/mol
• Exact Mass: 1662.59
• IUPAC Name: 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5c4ccc4ccc6ccccc6c45)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)c3ccc(-c4ccc5c(ccc6c5ccc5ccc7ccccc7c56)c4)cc3n2)cc1.c1ccc2c(c1)ccc1c2ccc2ccc3c(-c4nc(-c5cccc6oc7ccccc7c56)c5ccccc5n4)cccc3c21
• InChI: InChI=1S/C46H28N2.C42H24N2O.C36H22N2/c1-2-10-32(11-3-1)46-47-43-28-35(20-25-42(43)45(48-46)37-17-14-29-8-4-5-12-33(29)27-37)34-19-22-38-36(26-34)21-24-41-40(38)23-18-31-16-15-30-9-6-7-13-39(30)44(31)41;1-2-10-27-25(9-1)19-24-31-28(27)22-20-26-21-23-29-30(39(26)31)13-7-14-32(29)42-43-36-16-5-3-11-33(36)41(44-42)35-15-8-18-38-40(35)34-12-4-6-17-37(34)45-38;1-2-9-25(10-3-1)35-32-12-6-7-13-33(32)37-36(38-35)27-18-19-28-26(22-27)17-21-31-30(28)20-16-24-15-14-23-8-4-5-11-29(23)34(24)31/h1-28H;1-24H;1-22H
• InChIKey: XMKCLYZYELEGJN-UHFFFAOYSA-N
• XLogP: 33.45
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1664.00
LogP ≤ 5	33.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline?

The IUPAC name of 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline (CID 167694805) is 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline.

What is the SMILES notation for 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline?

The canonical SMILES for 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline is c1ccc(-c2nc(-c3ccc4c(ccc5c4ccc4ccc6ccccc6c45)c3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)c3ccc(-c4ccc5c(ccc6c5ccc5ccc7ccccc7c56)c4)cc3n2)cc1.c1ccc2c(c1)ccc1c2ccc2ccc3c(-c4nc(-c5cccc6oc7ccccc7c56)c5ccccc5n4)cccc3c21.

What is the InChIKey of 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline?

The InChIKey is XMKCLYZYELEGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2.C42H24N2O.C36H22N2/c1-2-10-32(11-3-1)46-47-43-28-35(20-25-42(43)45(48-46)37-17-14-29-8-4-5-12-33(29)27-37)34-19-22-38-36(26-34)21-24-41-40(38)23-18-31-16-15-30-9-6-7-13-39(30)44(31)41;1-2-10-27-25(9-1)19-24-31-28(27)22-20-26-21-23-29-30(39(26)31)13-7-14-32(29)42-43-36-16-5-3-11-33(36)41(44-42)35-15-8-18-38-40(35)34-12-4-6-17-37(34)45-38;1-2-9-25(10-3-1)35-32-12-6-7-13-33(32)37-36(38-35)27-18-19-28-26(22-27)17-21-31-30(28)20-16-24-15-14-23-8-4-5-11-29(23)34(24)31/h1-28H;1-24H;1-22H.

What are the key properties of 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline?

4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline has a molecular weight of 1664.00 g/mol, XLogP of 33.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-1-yl-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)quinazoline;4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline;2-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-4-phenylquinazoline is sourced from PubChem (CID 167694805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).