8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C36H21N3S — CID 146214105

About 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 146214105) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 146214105
• Molecular Formula: C36H21N3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.15
• IUPAC Name: 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: c1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc(-c2ccc3sc4ccccc4c3c2)c2ccccc2n1
• InChI: InChI=1S/C36H21N3S/c1-4-15-29-27(13-1)35(23-19-20-33-28(21-23)25-12-3-6-18-32(25)40-33)38-36(37-29)39-30-16-5-2-11-24(30)26-14-7-9-22-10-8-17-31(39)34(22)26/h1-21H
• InChIKey: JCOAEEUWLCWSHG-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 146214105) is 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc(-c2ccc3sc4ccccc4c3c2)c2ccccc2n1.

What is the InChIKey of 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is JCOAEEUWLCWSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-4-15-29-27(13-1)35(23-19-20-33-28(21-23)25-12-3-6-18-32(25)40-33)38-36(37-29)39-30-16-5-2-11-24(30)26-14-7-9-22-10-8-17-31(39)34(22)26/h1-21H.

What are the key properties of 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 527.65 g/mol, XLogP of 10.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 146214105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).