24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C39H22N4S — CID 153158782

About 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 153158782) has the molecular formula C39H22N4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• PubChem CID: 153158782
• Molecular Formula: C39H22N4S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.16
• IUPAC Name: 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• SMILES: c1ccc(-c2nc3ccc4cccnc4c3nc2-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)cc1
• InChI: InChI=1S/C39H22N4S/c1-2-11-23(12-3-1)35-39(42-36-29(41-35)21-20-24-13-10-22-40-34(24)36)43-30-18-8-6-16-27(30)32-25-14-4-5-15-26(25)33-28-17-7-9-19-31(28)44-38(33)37(32)43/h1-22H
• InChIKey: WBXXTTXSRBFKJG-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 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 153158782) is 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1ccc(-c2nc3ccc4cccnc4c3nc2-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)cc1.

What is the InChIKey of 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

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

What are the key properties of 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-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 24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 153158782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).