10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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

C142H97N9 — CID 158905535

About 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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

10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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 (PubChem CID 158905535) has the molecular formula C142H97N9 and a molecular weight of 1929.40 g/mol. Its IUPAC name is 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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.

Molecular Properties

• Compound Name: 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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
• PubChem CID: 158905535
• Molecular Formula: C142H97N9
• Molecular Weight: 1929.40 g/mol
• Exact Mass: 1927.79
• IUPAC Name: 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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
• SMILES: CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)cc3)c21.CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc3)c21.CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c21
• InChI: InChI=1S/C52H35N3.C46H31N3.C44H31N3/c1-52(2)43-18-9-8-17-41(43)51-47(52)46(42-28-25-33-11-6-7-16-40(33)50(42)55-51)35-21-19-32(20-22-35)38-14-10-15-39(31-38)45-30-27-37-24-23-36-26-29-44(34-12-4-3-5-13-34)53-48(36)49(37)54-45;1-46(2)38-15-6-5-14-36(38)45-41(46)40(37-24-22-29-9-3-4-13-35(29)44(37)49-45)30-18-16-28(17-19-30)33-10-7-11-34(27-33)39-25-23-32-21-20-31-12-8-26-47-42(31)43(32)48-39;1-44(2)36-23-12-11-22-34(36)42-40(44)39(35-25-24-28-14-9-10-21-33(28)41(35)47-42)32-20-13-19-31(26-32)38-27-37(29-15-5-3-6-16-29)45-43(46-38)30-17-7-4-8-18-30/h3-31H,1-2H3;3-27H,1-2H3;3-27H,1-2H3
• InChIKey: JFZNHZFXAHEEDR-UHFFFAOYSA-N
• XLogP: 36.40
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1929.40
LogP ≤ 5	36.40
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 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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?

The IUPAC name of 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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 (CID 158905535) is 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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.

What is the SMILES notation for 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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?

The canonical SMILES for 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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 is CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)cc3)c21.CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc3)c21.CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c21.

What is the InChIKey of 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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?

The InChIKey is JFZNHZFXAHEEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3.C46H31N3.C44H31N3/c1-52(2)43-18-9-8-17-41(43)51-47(52)46(42-28-25-33-11-6-7-16-40(33)50(42)55-51)35-21-19-32(20-22-35)38-14-10-15-39(31-38)45-30-27-37-24-23-36-26-29-44(34-12-4-3-5-13-34)53-48(36)49(37)54-45;1-46(2)38-15-6-5-14-36(38)45-41(46)40(37-24-22-29-9-3-4-13-35(29)44(37)49-45)30-18-16-28(17-19-30)33-10-7-11-34(27-33)39-25-23-32-21-20-31-12-8-26-47-42(31)43(32)48-39;1-44(2)36-23-12-11-22-34(36)42-40(44)39(35-25-24-28-14-9-10-21-33(28)41(35)47-42)32-20-13-19-31(26-32)38-27-37(29-15-5-3-6-16-29)45-43(46-38)30-17-7-4-8-18-30/h3-31H,1-2H3;3-27H,1-2H3;3-27H,1-2H3.

What are the key properties of 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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?

10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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 has a molecular weight of 1929.40 g/mol, XLogP of 36.40, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-diphenylpyrimidin-4-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 is sourced from PubChem (CID 158905535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).