11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C38H23N3S2 — CID 155790918

About 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 155790918) has the molecular formula C38H23N3S2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• PubChem CID: 155790918
• Molecular Formula: C38H23N3S2
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.13
• IUPAC Name: 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5c6ccccc6sc5c5sc6ccccc6c54)cc3)n2)cc1
• InChI: InChI=1S/C38H23N3S2/c1-3-11-24(12-4-1)30-23-31(25-13-5-2-6-14-25)40-38(39-30)26-19-21-27(22-20-26)41-34-28-15-7-9-17-32(28)42-36(34)37-35(41)29-16-8-10-18-33(29)43-37/h1-23H
• InChIKey: CMJGJYLJZPRPEP-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The IUPAC name of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 155790918) is 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

What is the SMILES notation for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The canonical SMILES for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5c6ccccc6sc5c5sc6ccccc6c54)cc3)n2)cc1.

What is the InChIKey of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The InChIKey is CMJGJYLJZPRPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S2/c1-3-11-24(12-4-1)30-23-31(25-13-5-2-6-14-25)40-38(39-30)26-19-21-27(22-20-26)41-34-28-15-7-9-17-32(28)42-36(34)37-35(41)29-16-8-10-18-33(29)43-37/h1-23H.

What are the key properties of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 585.76 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 155790918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).