2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine

C50H27N3OS — CID 162472770

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine

2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine (PubChem CID 162472770) has the molecular formula C50H27N3OS and a molecular weight of 717.85 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine
• PubChem CID: 162472770
• Molecular Formula: C50H27N3OS
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.19
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine
• SMILES: c1ccc2c(c1)ccc1c2c2c3c4ccccc4c4ccccc4c3ccc2n1-c1nc2c(nc1-c1ccc3sc4ccccc4c3c1)oc1ccccc12
• InChI: InChI=1S/C50H27N3OS/c1-2-12-30-28(11-1)21-24-39-45(30)46-40(25-23-36-33-15-4-3-13-31(33)32-14-5-6-17-35(32)44(36)46)53(39)49-47(52-50-48(51-49)37-18-7-9-19-41(37)54-50)29-22-26-43-38(27-29)34-16-8-10-20-42(34)55-43/h1-27H
• InChIKey: SDOGCMJBHBJJIZ-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	14.12
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 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine (CID 162472770) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine is c1ccc2c(c1)ccc1c2c2c3c4ccccc4c4ccccc4c3ccc2n1-c1nc2c(nc1-c1ccc3sc4ccccc4c3c1)oc1ccccc12.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine?

The InChIKey is SDOGCMJBHBJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3OS/c1-2-12-30-28(11-1)21-24-39-45(30)46-40(25-23-36-33-15-4-3-13-31(33)32-14-5-6-17-35(32)44(36)46)53(39)49-47(52-50-48(51-49)37-18-7-9-19-41(37)54-50)29-22-26-43-38(27-29)34-16-8-10-20-42(34)55-43/h1-27H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 717.85 g/mol, XLogP of 14.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 162472770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).