2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine

C50H27N3S2 — CID 162473002

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine

2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 162473002) has the molecular formula C50H27N3S2 and a molecular weight of 733.92 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
• PubChem CID: 162473002
• Molecular Formula: C50H27N3S2
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.16
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
• SMILES: c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc4c(nc3-c3ccc5c(c3)sc3ccccc35)sc3ccccc34)c21
• InChI: InChI=1S/C50H27N3S2/c1-2-12-30-28(11-1)21-24-39-45-40(26-25-37-33-15-4-3-13-31(33)32-14-5-6-17-36(32)44(37)45)53(48(30)39)49-46(52-50-47(51-49)38-18-8-10-20-42(38)55-50)29-22-23-35-34-16-7-9-19-41(34)54-43(35)27-29/h1-27H
• InChIKey: DDVNJXNBJUVRKG-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	14.59
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[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine (CID 162473002) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine is c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc4c(nc3-c3ccc5c(c3)sc3ccccc35)sc3ccccc34)c21.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine?

The InChIKey is DDVNJXNBJUVRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3S2/c1-2-12-30-28(11-1)21-24-39-45-40(26-25-37-33-15-4-3-13-31(33)32-14-5-6-17-36(32)44(37)45)53(48(30)39)49-46(52-50-47(51-49)38-18-8-10-20-42(38)55-50)29-22-23-35-34-16-7-9-19-41(34)54-43(35)27-29/h1-27H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 733.92 g/mol, XLogP of 14.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 162473002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).