24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene

C33H18N4S — CID 164837037

About 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene

24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene (PubChem CID 164837037) has the molecular formula C33H18N4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
• PubChem CID: 164837037
• Molecular Formula: C33H18N4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.13
• IUPAC Name: 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
• SMILES: c1ccc2c(c1)ccc1cnc(-n3c4ccccc4c4c5cccnc5c5sc6ccccc6c5c43)nc12
• InChI: InChI=1S/C33H18N4S/c1-2-9-21-19(8-1)15-16-20-18-35-33(36-29(20)21)37-25-13-5-3-10-22(25)27-24-12-7-17-34-30(24)32-28(31(27)37)23-11-4-6-14-26(23)38-32/h1-18H
• InChIKey: OWQMGFBJTOZUHP-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	8.80
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 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene?

The IUPAC name of 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene (CID 164837037) is 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene.

What is the SMILES notation for 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene?

The canonical SMILES for 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene is c1ccc2c(c1)ccc1cnc(-n3c4ccccc4c4c5cccnc5c5sc6ccccc6c5c43)nc12.

What is the InChIKey of 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene?

The InChIKey is OWQMGFBJTOZUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N4S/c1-2-9-21-19(8-1)15-16-20-18-35-33(36-29(20)21)37-25-13-5-3-10-22(25)27-24-12-7-17-34-30(24)32-28(31(27)37)23-11-4-6-14-26(23)38-32/h1-18H.

What are the key properties of 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene?

24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene has a molecular weight of 502.60 g/mol, XLogP of 8.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-benzo[h]quinazolin-2-yl-9-thia-12,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 164837037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).