11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C33H18N4S2 — CID 155790987

About 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 155790987) has the molecular formula C33H18N4S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• PubChem CID: 155790987
• Molecular Formula: C33H18N4S2
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.10
• IUPAC Name: 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• SMILES: c1ccc(-c2nc(-n3c4c5ccccc5sc4c4sc5ccccc5c43)nc3ccc4ccccc4c23)nc1
• InChI: InChI=1S/C33H18N4S2/c1-2-10-20-19(9-1)16-17-23-27(20)28(24-13-7-8-18-34-24)36-33(35-23)37-29-21-11-3-5-14-25(21)38-31(29)32-30(37)22-12-4-6-15-26(22)39-32/h1-18H
• InChIKey: WYRUAARMNUEEEW-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The IUPAC name of 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 155790987) is 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

What is the SMILES notation for 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The canonical SMILES for 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is c1ccc(-c2nc(-n3c4c5ccccc5sc4c4sc5ccccc5c43)nc3ccc4ccccc4c23)nc1.

What is the InChIKey of 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The InChIKey is WYRUAARMNUEEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N4S2/c1-2-10-20-19(9-1)16-17-23-27(20)28(24-13-7-8-18-34-24)36-33(35-23)37-29-21-11-3-5-14-25(21)38-31(29)32-30(37)22-12-4-6-15-26(22)39-32/h1-18H.

What are the key properties of 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 534.67 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-pyridin-2-ylbenzo[f]quinazolin-3-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 155790987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).