2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine

C50H27N3S2 — CID 162472743

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 162472743) has the molecular formula C50H27N3S2 and a molecular weight of 733.92 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 162472743
• Molecular Formula: C50H27N3S2
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.16
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc(-c2ccc3c(c2)sc2ccccc23)c2c(n1)sc1ccccc12
• InChI: InChI=1S/C50H27N3S2/c1-2-12-29-26-41-39(25-28(29)11-1)46-40(24-23-37-33-15-4-3-13-31(33)32-14-5-6-17-36(32)45(37)46)53(41)50-51-48(47-38-18-8-10-20-43(38)55-49(47)52-50)30-21-22-35-34-16-7-9-19-42(34)54-44(35)27-30/h1-27H
• InChIKey: IBICKOAWJNOOAG-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[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine (CID 162472743) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc(-c2ccc3c(c2)sc2ccccc23)c2c(n1)sc1ccccc12.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine?

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

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine 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[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 162472743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).