15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene

C46H24N4S — CID 162770103

About 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene

15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene (PubChem CID 162770103) has the molecular formula C46H24N4S and a molecular weight of 664.79 g/mol. Its IUPAC name is 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene.

Molecular Properties

• Compound Name: 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
• PubChem CID: 162770103
• Molecular Formula: C46H24N4S
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.17
• IUPAC Name: 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
• SMILES: c1ccc2nc(-n3c4ccc5ccc6cccc7c6c5c4c4c3ccc3c5ccccc5n7c34)c(-c3ccc4sc5ccccc5c4c3)nc2c1
• InChI: InChI=1S/C46H24N4S/c1-5-13-34-28(9-1)30-20-22-37-43-42-36(21-18-26-17-16-25-8-7-14-35(40(25)41(26)42)49(34)45(30)43)50(37)46-44(47-32-11-3-4-12-33(32)48-46)27-19-23-39-31(24-27)29-10-2-6-15-38(29)51-39/h1-24H
• InChIKey: YHJQJCPQMGNRMF-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	12.50
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 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene?

The IUPAC name of 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene (CID 162770103) is 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene.

What is the SMILES notation for 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene?

The canonical SMILES for 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene is c1ccc2nc(-n3c4ccc5ccc6cccc7c6c5c4c4c3ccc3c5ccccc5n7c34)c(-c3ccc4sc5ccccc5c4c3)nc2c1.

What is the InChIKey of 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene?

The InChIKey is YHJQJCPQMGNRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N4S/c1-5-13-34-28(9-1)30-20-22-37-43-42-36(21-18-26-17-16-25-8-7-14-35(40(25)41(26)42)49(34)45(30)43)50(37)46-44(47-32-11-3-4-12-33(32)48-46)27-19-23-39-31(24-27)29-10-2-6-15-38(29)51-39/h1-24H.

What are the key properties of 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene?

15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene has a molecular weight of 664.79 g/mol, XLogP of 12.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene is sourced from PubChem (CID 162770103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).