12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C139H100N6O2P2 — CID 160888250

About 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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 160888250) has the molecular formula C139H100N6O2P2 and a molecular weight of 1948.32 g/mol. Its IUPAC name is 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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: 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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: 160888250
• Molecular Formula: C139H100N6O2P2
• Molecular Weight: 1948.32 g/mol
• Exact Mass: 1946.74
• IUPAC Name: 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)cc3)c21.CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4ccc5cc(P(=O)(c6ccccc6)c6ccccc6)ccc5c4)cc3)c21.CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c21
• InChI: InChI=1S/C50H36NOP.C46H34NOP.C43H30N4/c1-50(2)45-20-12-11-19-43(45)49-47(50)46(44-30-28-34-13-9-10-18-42(34)48(44)51-49)35-23-21-33(22-24-35)36-25-26-38-32-41(29-27-37(38)31-36)53(52,39-14-5-3-6-15-39)40-16-7-4-8-17-40;1-46(2)41-20-12-11-19-39(41)45-43(46)42(40-30-27-33-13-9-10-18-38(33)44(40)47-45)34-23-21-31(22-24-34)32-25-28-37(29-26-32)49(48,35-14-5-3-6-15-35)36-16-7-4-8-17-36;1-43(2)34-17-6-5-16-32(34)42-40(43)39(33-21-20-27-12-3-4-15-31(27)41(33)47-42)29-14-11-13-28(24-29)30-25-37(35-18-7-9-22-44-35)46-38(26-30)36-19-8-10-23-45-36/h3-32H,1-2H3;3-30H,1-2H3;3-26H,1-2H3
• InChIKey: SNXPYFQKOTZKCN-UHFFFAOYSA-N
• XLogP: 33.04
• TPSA: 111.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1948.32
LogP ≤ 5	33.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 160888250) is 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)cc3)c21.CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4ccc5cc(P(=O)(c6ccccc6)c6ccccc6)ccc5c4)cc3)c21.CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c21.

What is the InChIKey of 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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 SNXPYFQKOTZKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36NOP.C46H34NOP.C43H30N4/c1-50(2)45-20-12-11-19-43(45)49-47(50)46(44-30-28-34-13-9-10-18-42(34)48(44)51-49)35-23-21-33(22-24-35)36-25-26-38-32-41(29-27-37(38)31-36)53(52,39-14-5-3-6-15-39)40-16-7-4-8-17-40;1-46(2)41-20-12-11-19-39(41)45-43(46)42(40-30-27-33-13-9-10-18-38(33)44(40)47-45)34-23-21-31(22-24-34)32-25-28-37(29-26-32)49(48,35-14-5-3-6-15-35)36-16-7-4-8-17-36;1-43(2)34-17-6-5-16-32(34)42-40(43)39(33-21-20-27-12-3-4-15-31(27)41(33)47-42)29-14-11-13-28(24-29)30-25-37(35-18-7-9-22-44-35)46-38(26-30)36-19-8-10-23-45-36/h3-32H,1-2H3;3-30H,1-2H3;3-26H,1-2H3.

What are the key properties of 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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 1948.32 g/mol, XLogP of 33.04, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-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 160888250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).