11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C142H89N8OPS3 — CID 158573910

About 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 158573910) has the molecular formula C142H89N8OPS3 and a molecular weight of 2050.50 g/mol. Its IUPAC name is 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 158573910
• Molecular Formula: C142H89N8OPS3
• Molecular Weight: 2050.50 g/mol
• Exact Mass: 2048.61
• IUPAC Name: 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2ccc(-c3nc4c5ccccc5ccc4c4c3sc3ccccc34)cc2)c1.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5sc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)nc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6nc7c8ccccc8ccc7c7c6sc6ccccc67)c5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C53H33N3S.C46H28N4S.C43H28NOPS/c1-3-12-34(13-4-1)35-22-26-39(27-23-35)47-33-46(38-15-5-2-6-16-38)54-53(55-47)40-28-24-36(25-29-40)41-17-11-18-42(32-41)50-52-49(44-20-9-10-21-48(44)57-52)45-31-30-37-14-7-8-19-43(37)51(45)56-50;1-2-10-35-32(9-1)23-24-37-43-36-11-3-4-14-42(36)51-46(43)44(50-45(35)37)33-21-19-30(20-22-33)29-15-17-31(18-16-29)34-27-40(38-12-5-7-25-47-38)49-41(28-34)39-13-6-8-26-48-39;45-46(33-14-3-1-4-15-33,34-16-5-2-6-17-34)35-18-11-13-32(28-35)29-22-24-31(25-23-29)41-43-40(37-20-9-10-21-39(37)47-43)38-27-26-30-12-7-8-19-36(30)42(38)44-41/h1-33H;1-28H;1-28H
• InChIKey: HSKQGKVMNLQMNO-UHFFFAOYSA-N
• XLogP: 37.55
• TPSA: 120.19 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.50
LogP ≤ 5	37.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 158573910) is 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2ccc(-c3nc4c5ccccc5ccc4c4c3sc3ccccc34)cc2)c1.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5sc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)nc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6nc7c8ccccc8ccc7c7c6sc6ccccc67)c5)cc4)n3)cc2)cc1.

What is the InChIKey of 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is HSKQGKVMNLQMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S.C46H28N4S.C43H28NOPS/c1-3-12-34(13-4-1)35-22-26-39(27-23-35)47-33-46(38-15-5-2-6-16-38)54-53(55-47)40-28-24-36(25-29-40)41-17-11-18-42(32-41)50-52-49(44-20-9-10-21-48(44)57-52)45-31-30-37-14-7-8-19-43(37)51(45)56-50;1-2-10-35-32(9-1)23-24-37-43-36-11-3-4-14-42(36)51-46(43)44(50-45(35)37)33-21-19-30(20-22-33)29-15-17-31(18-16-29)34-27-40(38-12-5-7-25-47-38)49-41(28-34)39-13-6-8-26-48-39;45-46(33-14-3-1-4-15-33,34-16-5-2-6-17-34)35-18-11-13-32(28-35)29-22-24-31(25-23-29)41-43-40(37-20-9-10-21-39(37)47-43)38-27-26-30-12-7-8-19-36(30)42(38)44-41/h1-33H;1-28H;1-28H.

What are the key properties of 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 2050.50 g/mol, XLogP of 37.55, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 158573910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).