12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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

C44H25N3O — CID 166511420

About 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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

12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 166511420) has the molecular formula C44H25N3O and a molecular weight of 611.70 g/mol. Its IUPAC name is 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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: 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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: 166511420
• Molecular Formula: C44H25N3O
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.20
• IUPAC Name: 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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: c1ccc2cc3c(cc2c1)oc1c(-c2nc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)nc4ccccc24)cccc13
• InChI: InChI=1S/C44H25N3O/c1-2-13-29-25-39-35(24-28(29)12-1)32-17-9-18-34(43(32)48-39)42-33-16-7-8-19-36(33)45-44(46-42)47-37-22-20-26-10-3-5-14-30(26)40(37)41-31-15-6-4-11-27(31)21-23-38(41)47/h1-25H
• InChIKey: WMWBMUUXKLCNHA-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 166511420) is 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 c1ccc2cc3c(cc2c1)oc1c(-c2nc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)nc4ccccc24)cccc13.

What is the InChIKey of 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 WMWBMUUXKLCNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3O/c1-2-13-29-25-39-35(24-28(29)12-1)32-17-9-18-34(43(32)48-39)42-33-16-7-8-19-36(33)45-44(46-42)47-37-22-20-26-10-3-5-14-30(26)40(37)41-31-15-6-4-11-27(31)21-23-38(41)47/h1-25H.

What are the key properties of 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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?

12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 611.70 g/mol, XLogP of 11.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 166511420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).