10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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

C148H99N5 — CID 160686488

About 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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

10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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 160686488) has the molecular formula C148H99N5 and a molecular weight of 1947.45 g/mol. Its IUPAC name is 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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: 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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: 160686488
• Molecular Formula: C148H99N5
• Molecular Weight: 1947.45 g/mol
• Exact Mass: 1945.79
• IUPAC Name: 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c5ccccc45)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ncccn5)c5ccccc45)cc3)c21
• InChI: InChI=1S/C54H35N.C52H35N.C42H29N3/c1-54(2)47-21-10-9-18-46(47)53-52(54)49(51-36-13-4-3-12-32(36)26-31-48(51)55-53)34-24-22-33(23-25-34)35-27-28-41(38-15-6-5-14-37(35)38)42-29-30-45-40-17-8-7-16-39(40)43-19-11-20-44(42)50(43)45;1-52(2)46-22-12-11-21-44(46)51-50(52)48(49-38-16-6-3-13-32(38)27-30-47(49)53-51)34-25-23-33(24-26-34)37-28-29-43(41-19-9-7-18-40(37)41)45-31-35-14-4-5-15-36(35)39-17-8-10-20-42(39)45;1-42(2)35-15-8-7-14-34(35)40-39(42)37(38-30-11-4-3-10-26(30)20-23-36(38)45-40)28-18-16-27(17-19-28)29-21-22-33(41-43-24-9-25-44-41)32-13-6-5-12-31(29)32/h3-31H,1-2H3;3-31H,1-2H3;3-25H,1-2H3
• InChIKey: ROVGFOCNXJDLIE-UHFFFAOYSA-N
• XLogP: 39.44
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1947.45
LogP ≤ 5	39.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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 160686488) is 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c5ccccc45)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ncccn5)c5ccccc45)cc3)c21.

What is the InChIKey of 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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 ROVGFOCNXJDLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N.C52H35N.C42H29N3/c1-54(2)47-21-10-9-18-46(47)53-52(54)49(51-36-13-4-3-12-32(36)26-31-48(51)55-53)34-24-22-33(23-25-34)35-27-28-41(38-15-6-5-14-37(35)38)42-29-30-45-40-17-8-7-16-39(40)43-19-11-20-44(42)50(43)45;1-52(2)46-22-12-11-21-44(46)51-50(52)48(49-38-16-6-3-13-32(38)27-30-47(49)53-51)34-25-23-33(24-26-34)37-28-29-43(41-19-9-7-18-40(37)41)45-31-35-14-4-5-15-36(35)39-17-8-10-20-42(39)45;1-42(2)35-15-8-7-14-34(35)40-39(42)37(38-30-11-4-3-10-26(30)20-23-36(38)45-40)28-18-16-27(17-19-28)29-21-22-33(41-43-24-9-25-44-41)32-13-6-5-12-31(29)32/h3-31H,1-2H3;3-31H,1-2H3;3-25H,1-2H3.

What are the key properties of 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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?

10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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 1947.45 g/mol, XLogP of 39.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-12-[4-(4-phenanthren-9-ylnaphthalen-1-yl)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-(4-pyrimidin-2-ylnaphthalen-1-yl)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-(4-fluoranthen-3-ylnaphthalen-1-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 160686488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).