16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

C39H22N4S — CID 126718639

About 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (PubChem CID 126718639) has the molecular formula C39H22N4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
• PubChem CID: 126718639
• Molecular Formula: C39H22N4S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.16
• IUPAC Name: 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
• SMILES: c1cncc(-c2nc(-n3c4ccccc4c4cc5c(ccc6sc7ccccc7c65)cc43)nc3c2ccc2ccccc23)c1
• InChI: InChI=1S/C39H22N4S/c1-2-10-26-23(8-1)15-17-29-37(25-9-7-19-40-22-25)41-39(42-38(26)29)43-32-13-5-3-11-27(32)31-21-30-24(20-33(31)43)16-18-35-36(30)28-12-4-6-14-34(28)44-35/h1-22H
• InChIKey: SDRRHZMIMQYXJS-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The IUPAC name of 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (CID 126718639) is 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.

What is the SMILES notation for 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The canonical SMILES for 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is c1cncc(-c2nc(-n3c4ccccc4c4cc5c(ccc6sc7ccccc7c65)cc43)nc3c2ccc2ccccc23)c1.

What is the InChIKey of 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The InChIKey is SDRRHZMIMQYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S/c1-2-10-26-23(8-1)15-17-29-37(25-9-7-19-40-22-25)41-39(42-38(26)29)43-32-13-5-3-11-27(32)31-21-30-24(20-33(31)43)16-18-35-36(30)28-12-4-6-14-34(28)44-35/h1-22H.

What are the key properties of 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene has a molecular weight of 578.70 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 126718639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).