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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine

C52H29N3S — CID 162473048

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-phenanthren-9-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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 162473048) has the molecular formula C52H29N3S and a molecular weight of 727.89 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-phenanthren-9-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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine
• PubChem CID: 162473048
• Molecular Formula: C52H29N3S
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.21
• 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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine
• SMILES: c1ccc2c(c1)cc(-c1nc3sc4ccccc4c3nc1-n1c3ccc4c5ccccc5c5ccccc5c4c3c3ccc4ccccc4c31)c1ccccc12
• InChI: InChI=1S/C52H29N3S/c1-4-16-33-30(13-1)25-26-42-47-44(28-27-40-37-20-7-6-18-35(37)36-19-9-10-22-39(36)46(40)47)55(50(33)42)51-48(54-52-49(53-51)41-23-11-12-24-45(41)56-52)43-29-31-14-2-3-15-32(31)34-17-5-8-21-38(34)43/h1-29H
• InChIKey: OVIJRBYWPGYCIY-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	14.53
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 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-phenanthren-9-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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine (CID 162473048) 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-phenanthren-9-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-phenanthren-9-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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine is c1ccc2c(c1)cc(-c1nc3sc4ccccc4c3nc1-n1c3ccc4c5ccccc5c5ccccc5c4c3c3ccc4ccccc4c31)c1ccccc12.

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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine?

The InChIKey is OVIJRBYWPGYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3S/c1-4-16-33-30(13-1)25-26-42-47-44(28-27-40-37-20-7-6-18-35(37)36-19-9-10-22-39(36)46(40)47)55(50(33)42)51-48(54-52-49(53-51)41-23-11-12-24-45(41)56-52)43-29-31-14-2-3-15-32(31)34-17-5-8-21-38(34)43/h1-29H.

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-phenanthren-9-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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 727.89 g/mol, XLogP of 14.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-phenanthren-9-yl-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 162473048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).