14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C46H30N4S — CID 170267822

About 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 170267822) has the molecular formula C46H30N4S and a molecular weight of 670.84 g/mol. Its IUPAC name is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 170267822
• Molecular Formula: C46H30N4S
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.22
• IUPAC Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: Cc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1
• InChI: InChI=1S/C46H30N4S/c1-29-13-12-18-32(27-29)36-28-33(46-48-44(30-14-4-2-5-15-30)47-45(49-46)31-16-6-3-7-17-31)23-24-38(36)50-37-21-10-8-19-34(37)42-39(50)25-26-41-43(42)35-20-9-11-22-40(35)51-41/h2-28H,1H3
• InChIKey: TVISCSKHOCJMEU-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 170267822) is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1.

What is the InChIKey of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is TVISCSKHOCJMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S/c1-29-13-12-18-32(27-29)36-28-33(46-48-44(30-14-4-2-5-15-30)47-45(49-46)31-16-6-3-7-17-31)23-24-38(36)50-37-21-10-8-19-34(37)42-39(50)25-26-41-43(42)35-20-9-11-22-40(35)51-41/h2-28H,1H3.

What are the key properties of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 670.84 g/mol, XLogP of 12.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 170267822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).