9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C46H27N3O — CID 129149709

About 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 129149709) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 129149709
• Molecular Formula: C46H27N3O
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.22
• IUPAC Name: 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5ccccc5c(-c5cccc6c5oc5ccccc56)cc43)nc3ccccc23)cc1
• InChI: InChI=1S/C46H27N3O/c1-2-14-29(15-3-1)44-36-20-8-10-23-38(36)47-46(48-44)49-39-26-25-28-13-4-5-16-30(28)42(39)43-33-19-7-6-17-31(33)37(27-40(43)49)35-22-12-21-34-32-18-9-11-24-41(32)50-45(34)35/h1-27H
• InChIKey: GHKMTDNXKKOLHR-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 43.85 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	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 129149709) is 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5ccccc5c(-c5cccc6c5oc5ccccc56)cc43)nc3ccccc23)cc1.

What is the InChIKey of 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

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

What are the key properties of 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 637.74 g/mol, XLogP of 12.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 129149709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).