15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C107H63N13S3 — CID 161405194

About 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 161405194) has the molecular formula C107H63N13S3 and a molecular weight of 1626.97 g/mol. Its IUPAC name is 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 161405194
• Molecular Formula: C107H63N13S3
• Molecular Weight: 1626.97 g/mol
• Exact Mass: 1625.45
• IUPAC Name: 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3nc4cc5sc6ccccc6c5cc4c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6sc7ccccc7c6cc5c5ccccc45)cc3)n2)cc1.c1cncc(-c2nc(-c3cccnc3)nc(-c3nc4cc5sc6ccccc6c5cc4c4ccccc34)n2)c1
• InChI: InChI=1S/C40H24N4S.C35H21N3S.C32H18N6S/c1-3-11-26(12-4-1)38-42-39(27-13-5-2-6-14-27)44-40(43-38)28-21-19-25(20-22-28)37-31-17-8-7-15-29(31)32-23-33-30-16-9-10-18-35(30)45-36(33)24-34(32)41-37;1-3-11-22(12-4-1)29-20-31(38-35(37-29)23-13-5-2-6-14-23)34-26-17-8-7-15-24(26)27-19-28-25-16-9-10-18-32(25)39-33(28)21-30(27)36-34;1-2-11-23-21(9-1)24-15-25-22-10-3-4-12-27(22)39-28(25)16-26(24)35-29(23)32-37-30(19-7-5-13-33-17-19)36-31(38-32)20-8-6-14-34-18-20/h1-24H;1-21H;1-18H
• InChIKey: VUTABHSGFREACV-UHFFFAOYSA-N
• XLogP: 27.89
• TPSA: 167.57 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.97
LogP ≤ 5	27.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 161405194) is 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2cc(-c3nc4cc5sc6ccccc6c5cc4c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6sc7ccccc7c6cc5c5ccccc45)cc3)n2)cc1.c1cncc(-c2nc(-c3cccnc3)nc(-c3nc4cc5sc6ccccc6c5cc4c4ccccc34)n2)c1.

What is the InChIKey of 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is VUTABHSGFREACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S.C35H21N3S.C32H18N6S/c1-3-11-26(12-4-1)38-42-39(27-13-5-2-6-14-27)44-40(43-38)28-21-19-25(20-22-28)37-31-17-8-7-15-29(31)32-23-33-30-16-9-10-18-35(30)45-36(33)24-34(32)41-37;1-3-11-22(12-4-1)29-20-31(38-35(37-29)23-13-5-2-6-14-23)34-26-17-8-7-15-24(26)27-19-28-25-16-9-10-18-32(25)39-33(28)21-30(27)36-34;1-2-11-23-21(9-1)24-15-25-22-10-3-4-12-27(22)39-28(25)16-26(24)35-29(23)32-37-30(19-7-5-13-33-17-19)36-31(38-32)20-8-6-14-34-18-20/h1-24H;1-21H;1-18H.

What are the key properties of 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 1626.97 g/mol, XLogP of 27.89, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-diphenylpyrimidin-4-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 161405194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).