4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C34H18N2S2 — CID 171051220

About 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 171051220) has the molecular formula C34H18N2S2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 171051220
• Molecular Formula: C34H18N2S2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.09
• IUPAC Name: 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cc4sc5cccc6c7ccccc7c(c3)c4c56)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C34H18N2S2/c1-2-9-19(10-3-1)31-33-32(24-13-6-7-15-26(24)38-33)36-34(35-31)20-17-25-22-12-5-4-11-21(22)23-14-8-16-27-29(23)30(25)28(18-20)37-27/h1-18H
• InChIKey: OAUGKFZNCWJIEW-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	10.29
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 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 171051220) is 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc4sc5cccc6c7ccccc7c(c3)c4c56)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is OAUGKFZNCWJIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N2S2/c1-2-9-19(10-3-1)31-33-32(24-13-6-7-15-26(24)38-33)36-34(35-31)20-17-25-22-12-5-4-11-21(22)23-14-8-16-27-29(23)30(25)28(18-20)37-27/h1-18H.

What are the key properties of 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?

4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 518.67 g/mol, XLogP of 10.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 171051220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).