23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C46H25N3S — CID 158060480

About 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 158060480) has the molecular formula C46H25N3S and a molecular weight of 651.79 g/mol. Its IUPAC name is 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

• Compound Name: 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• PubChem CID: 158060480
• Molecular Formula: C46H25N3S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.18
• IUPAC Name: 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• SMILES: c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1nc2ccc3ccccc3c2nc1-c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C46H25N3S/c1-2-12-28-26(10-1)22-24-36-43(28)48-44(35-19-8-18-34-31-15-5-6-21-39(31)50-45(34)35)46(47-36)49-37-20-9-17-33-30-14-4-3-13-29(30)32-16-7-11-27-23-25-38(49)42(40(27)32)41(33)37/h1-25H
• InChIKey: SGDWVYXTLONABL-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	12.72
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 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The IUPAC name of 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 158060480) is 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

What is the SMILES notation for 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The canonical SMILES for 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1nc2ccc3ccccc3c2nc1-c1cccc2c1sc1ccccc12.

What is the InChIKey of 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The InChIKey is SGDWVYXTLONABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3S/c1-2-12-28-26(10-1)22-24-36-43(28)48-44(35-19-8-18-34-31-15-5-6-21-39(31)50-45(34)35)46(47-36)49-37-20-9-17-33-30-14-4-3-13-29(30)32-16-7-11-27-23-25-38(49)42(40(27)32)41(33)37/h1-25H.

What are the key properties of 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 651.79 g/mol, XLogP of 12.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 158060480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).