2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C50H29N3S — CID 167285302

About 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167285302) has the molecular formula C50H29N3S and a molecular weight of 703.87 g/mol. Its IUPAC name is 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 167285302
• Molecular Formula: C50H29N3S
• Molecular Weight: 703.87 g/mol
• Exact Mass: 703.21
• IUPAC Name: 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(C2=C(c3ccc4ccccc4c3)c3cccc4c3c3c5c2cccc5ccc3n4-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C50H29N3S/c1-3-14-31(15-4-1)42-37-21-11-19-32-27-28-40-46(43(32)37)45-38(44(42)35-26-25-30-13-7-8-18-34(30)29-35)22-12-23-39(45)53(40)50-51-47(33-16-5-2-6-17-33)49-48(52-50)36-20-9-10-24-41(36)54-49/h1-29H
• InChIKey: UXTZJOLHQXFQJF-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.87
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 167285302) is 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(C2=C(c3ccc4ccccc4c3)c3cccc4c3c3c5c2cccc5ccc3n4-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is UXTZJOLHQXFQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S/c1-3-14-31(15-4-1)42-37-21-11-19-32-27-28-40-46(43(32)37)45-38(44(42)35-26-25-30-13-7-8-18-34(30)29-35)22-12-23-39(45)53(40)50-51-47(33-16-5-2-6-17-33)49-48(52-50)36-20-9-10-24-41(36)54-49/h1-29H.

What are the key properties of 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 703.87 g/mol, XLogP of 13.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167285302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).