12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C40H23N3O — CID 149123745

About 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 149123745) has the molecular formula C40H23N3O and a molecular weight of 561.64 g/mol. Its IUPAC name is 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 149123745
• Molecular Formula: C40H23N3O
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3oc4ccccc4c23)c2ccccc2n1
• InChI: InChI=1S/C40H23N3O/c1-2-11-26-23-34-31(22-25(26)10-1)27-16-7-12-24-13-8-19-33(37(24)27)43(34)40-41-32-18-5-3-14-28(32)39(42-40)30-17-9-21-36-38(30)29-15-4-6-20-35(29)44-36/h1-23H
• InChIKey: RAMBSNUTTDZABF-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 149123745) is 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3oc4ccccc4c23)c2ccccc2n1.

What is the InChIKey of 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is RAMBSNUTTDZABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O/c1-2-11-26-23-34-31(22-25(26)10-1)27-16-7-12-24-13-8-19-33(37(24)27)43(34)40-41-32-18-5-3-14-28(32)39(42-40)30-17-9-21-36-38(30)29-15-4-6-20-35(29)44-36/h1-23H.

What are the key properties of 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 561.64 g/mol, XLogP of 10.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 149123745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).