22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C46H27N3S — CID 126621480

About 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 126621480) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 126621480
• Molecular Formula: C46H27N3S
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.19
• IUPAC Name: 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7sc8ccccc8c7c6cc54)nc4c3ccc3ccccc34)cc2)cc1
• InChI: InChI=1S/C46H27N3S/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)44-36-24-22-30-12-4-5-13-33(30)45(36)48-46(47-44)49-39-16-8-6-14-34(39)38-26-32-23-25-42-43(37(32)27-40(38)49)35-15-7-9-17-41(35)50-42/h1-27H
• InChIKey: JWYCQMGVCJQZIE-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 126621480) is 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7sc8ccccc8c7c6cc54)nc4c3ccc3ccccc34)cc2)cc1.

What is the InChIKey of 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is JWYCQMGVCJQZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)44-36-24-22-30-12-4-5-13-33(30)45(36)48-46(47-44)49-39-16-8-6-14-34(39)38-26-32-23-25-42-43(37(32)27-40(38)49)35-15-7-9-17-41(35)50-42/h1-27H.

What are the key properties of 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 653.81 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).