10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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

C165H110N4 — CID 157437439

About 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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

10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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 157437439) has the molecular formula C165H110N4 and a molecular weight of 2148.72 g/mol. Its IUPAC name is 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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: 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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: 157437439
• Molecular Formula: C165H110N4
• Molecular Weight: 2148.72 g/mol
• Exact Mass: 2146.87
• IUPAC Name: 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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(-c4cccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)c4)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4cccc(-c5ccc6ccc7c(-c8cccnc8)ccc8ccc5c6c87)c4)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)cc3)c21
• InChI: InChI=1S/C60H41N.C55H36N2.C50H33N/c1-60(2)52-27-14-13-26-50(52)59-58(60)56(57-46-23-10-9-16-39(46)33-35-53(57)61-59)42-30-28-38(29-31-42)43-21-15-22-44(36-43)45-32-34-49-51(37-45)55(41-19-7-4-8-20-41)48-25-12-11-24-47(48)54(49)40-17-5-3-6-18-40;1-55(2)47-15-6-5-14-46(47)54-53(55)51(52-43-13-4-3-9-34(43)24-29-48(52)57-54)37-18-16-33(17-19-37)38-10-7-11-39(31-38)41-25-20-35-23-28-45-42(40-12-8-30-56-32-40)26-21-36-22-27-44(41)49(35)50(36)45;1-50(2)42-16-6-5-15-41(42)49-48(50)46(47-39-14-4-3-9-31(39)25-28-43(47)51-49)35-19-17-30(18-20-35)36-12-8-13-37(29-36)38-26-23-34-22-21-32-10-7-11-33-24-27-40(38)45(34)44(32)33/h3-37H,1-2H3;3-32H,1-2H3;3-29H,1-2H3
• InChIKey: BRGTWHIWNHALBE-UHFFFAOYSA-N
• XLogP: 44.58
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2148.72
LogP ≤ 5	44.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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 157437439) is 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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(-c4cccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)c4)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4cccc(-c5ccc6ccc7c(-c8cccnc8)ccc8ccc5c6c87)c4)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)cc3)c21.

What is the InChIKey of 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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 BRGTWHIWNHALBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N.C55H36N2.C50H33N/c1-60(2)52-27-14-13-26-50(52)59-58(60)56(57-46-23-10-9-16-39(46)33-35-53(57)61-59)42-30-28-38(29-31-42)43-21-15-22-44(36-43)45-32-34-49-51(37-45)55(41-19-7-4-8-20-41)48-25-12-11-24-47(48)54(49)40-17-5-3-6-18-40;1-55(2)47-15-6-5-14-46(47)54-53(55)51(52-43-13-4-3-9-34(43)24-29-48(52)57-54)37-18-16-33(17-19-37)38-10-7-11-39(31-38)41-25-20-35-23-28-45-42(40-12-8-30-56-32-40)26-21-36-22-27-44(41)49(35)50(36)45;1-50(2)42-16-6-5-15-41(42)49-48(50)46(47-39-14-4-3-9-31(39)25-28-43(47)51-49)35-19-17-30(18-20-35)36-12-8-13-37(29-36)38-26-23-34-22-21-32-10-7-11-33-24-27-40(38)45(34)44(32)33/h3-37H,1-2H3;3-32H,1-2H3;3-29H,1-2H3.

What are the key properties of 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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?

10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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 2148.72 g/mol, XLogP of 44.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]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 157437439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).