5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole

C46H27N3O — CID 170182984

About 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole

5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole (PubChem CID 170182984) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole
• PubChem CID: 170182984
• Molecular Formula: C46H27N3O
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.22
• IUPAC Name: 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c5c(cccc35)-c3ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc3O4)nc3ccccc23)cc1
• InChI: InChI=1S/C46H27N3O/c1-2-11-28(12-3-1)45-37-16-6-8-19-39(37)47-46(48-45)36-23-24-42-44-34(17-10-18-35(36)44)33-22-21-31(27-43(33)50-42)49-40-20-9-7-15-32(40)38-25-29-13-4-5-14-30(29)26-41(38)49/h1-27H
• InChIKey: JCGNKHFTKUWGBV-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole?

The IUPAC name of 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole (CID 170182984) is 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole?

The canonical SMILES for 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole is c1ccc(-c2nc(-c3ccc4c5c(cccc35)-c3ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc3O4)nc3ccccc23)cc1.

What is the InChIKey of 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole?

The InChIKey is JCGNKHFTKUWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-2-11-28(12-3-1)45-37-16-6-8-19-39(37)47-46(48-45)36-23-24-42-44-34(17-10-18-35(36)44)33-22-21-31(27-43(33)50-42)49-40-20-9-7-15-32(40)38-25-29-13-4-5-14-30(29)26-41(38)49/h1-27H.

What are the key properties of 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole?

5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole has a molecular weight of 637.74 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[12-(4-phenylquinazolin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]benzo[b]carbazole is sourced from PubChem (CID 170182984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).