12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C198H135N9 — CID 160845178

About 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 160845178) has the molecular formula C198H135N9 and a molecular weight of 2640.32 g/mol. Its IUPAC name is 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 160845178
• Molecular Formula: C198H135N9
• Molecular Weight: 2640.32 g/mol
• Exact Mass: 2638.08
• IUPAC Name: 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5cc(-c6cc(-c7ccc(-c8ccccc8)cc7)cc(-c7ccc(-c8ccccc8)cc7)n6)ccc5c4)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5cc(-c6nc(-c7ccc(-c8ccccc8)cc7)cc(-c7ccc(-c8ccccc8)cc7)n6)ccc5c4)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5cc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)ccc5c4)cc3)c21
• InChI: InChI=1S/C67H46N2.C66H45N3.C65H44N4/c1-67(2)59-20-12-11-19-58(59)66-65(67)63(64-57-18-10-9-17-49(57)37-38-60(64)69-66)51-31-27-47(28-32-51)52-33-34-54-40-55(36-35-53(54)39-52)62-42-56(48-23-21-45(22-24-48)43-13-5-3-6-14-43)41-61(68-62)50-29-25-46(26-30-50)44-15-7-4-8-16-44;1-66(2)57-20-12-11-19-56(57)64-63(66)61(62-55-18-10-9-17-47(55)37-38-58(62)67-64)50-31-25-46(26-32-50)51-33-34-53-40-54(36-35-52(53)39-51)65-68-59(48-27-21-44(22-28-48)42-13-5-3-6-14-42)41-60(69-65)49-29-23-45(24-30-49)43-15-7-4-8-16-43;1-65(2)56-20-12-11-19-55(56)61-60(65)58(59-54-18-10-9-17-46(54)37-38-57(59)66-61)47-27-21-45(22-28-47)50-33-34-52-40-53(36-35-51(52)39-50)64-68-62(48-29-23-43(24-30-48)41-13-5-3-6-14-41)67-63(69-64)49-31-25-44(26-32-49)42-15-7-4-8-16-42/h3-42H,1-2H3;3-41H,1-2H3;3-40H,1-2H3
• InChIKey: SINYQSBLLXYRGL-UHFFFAOYSA-N
• XLogP: 51.92
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2640.32
LogP ≤ 5	51.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 160845178) is 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5cc(-c6cc(-c7ccc(-c8ccccc8)cc7)cc(-c7ccc(-c8ccccc8)cc7)n6)ccc5c4)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5cc(-c6nc(-c7ccc(-c8ccccc8)cc7)cc(-c7ccc(-c8ccccc8)cc7)n6)ccc5c4)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc5cc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)ccc5c4)cc3)c21.

What is the InChIKey of 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is SINYQSBLLXYRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2.C66H45N3.C65H44N4/c1-67(2)59-20-12-11-19-58(59)66-65(67)63(64-57-18-10-9-17-49(57)37-38-60(64)69-66)51-31-27-47(28-32-51)52-33-34-54-40-55(36-35-53(54)39-52)62-42-56(48-23-21-45(22-24-48)43-13-5-3-6-14-43)41-61(68-62)50-29-25-46(26-30-50)44-15-7-4-8-16-44;1-66(2)57-20-12-11-19-56(57)64-63(66)61(62-55-18-10-9-17-47(55)37-38-58(62)67-64)50-31-25-46(26-32-50)51-33-34-53-40-54(36-35-52(53)39-51)65-68-59(48-27-21-44(22-28-48)42-13-5-3-6-14-42)41-60(69-65)49-29-23-45(24-30-49)43-15-7-4-8-16-43;1-65(2)56-20-12-11-19-55(56)61-60(65)58(59-54-18-10-9-17-46(54)37-38-57(59)66-61)47-27-21-45(22-28-47)50-33-34-52-40-53(36-35-51(52)39-50)64-68-62(48-29-23-43(24-30-48)41-13-5-3-6-14-41)67-63(69-64)49-31-25-44(26-32-49)42-15-7-4-8-16-42/h3-42H,1-2H3;3-41H,1-2H3;3-40H,1-2H3.

What are the key properties of 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 2640.32 g/mol, XLogP of 51.92, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 160845178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).