21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C229H141N15 — CID 165071769

About 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 165071769) has the molecular formula C229H141N15 and a molecular weight of 3102.75 g/mol. Its IUPAC name is 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 165071769
• Molecular Formula: C229H141N15
• Molecular Weight: 3102.75 g/mol
• Exact Mass: 3100.15
• IUPAC Name: 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ccc(-c7cc8cccnc8c8ncccc78)c7ccccc67)c5)nc5ccccc5c4cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ccc(-c7cc8cccnc8c8ncccc78)nc6)c5)nc5ccccc5c4cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ccc7cc(-c8cc9cccnc9c9ncccc89)ccc7c6)c5)nc5ccccc5c4cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ncc(-c7cc8cccnc8c8ncccc78)cn6)c5)nc5ccccc5c4cc32)cc1
• InChI: InChI=1S/2C60H37N3.C55H34N4.C54H33N5/c1-3-17-45(18-4-1)60(46-19-5-2-6-20-46)54-24-9-7-21-47(54)52-36-53-51(37-55(52)60)48-22-8-10-25-56(48)63-57(53)43-15-11-14-38(34-43)39-26-27-41-33-42(29-28-40(41)32-39)50-35-44-16-12-30-61-58(44)59-49(50)23-13-31-62-59;1-3-19-41(20-4-1)60(42-21-5-2-6-22-42)54-28-11-9-25-47(54)52-36-53-51(37-55(52)60)48-26-10-12-29-56(48)63-57(53)39-17-13-16-38(34-39)43-30-31-46(45-24-8-7-23-44(43)45)50-35-40-18-14-32-61-58(40)59-49(50)27-15-33-62-59;1-3-17-39(18-4-1)55(40-19-5-2-6-20-40)48-24-9-7-21-41(48)45-32-47-44(33-49(45)55)42-22-8-10-25-51(42)59-52(47)36-15-11-14-35(30-36)38-26-27-50(58-34-38)46-31-37-16-12-28-56-53(37)54-43(46)23-13-29-57-54;1-3-17-38(18-4-1)54(39-19-5-2-6-20-39)47-24-9-7-21-40(47)45-30-46-44(31-48(45)54)41-22-8-10-25-49(41)59-50(46)34-14-11-15-36(28-34)53-57-32-37(33-58-53)43-29-35-16-12-26-55-51(35)52-42(43)23-13-27-56-52/h2*1-37H;1-34H;1-33H
• InChIKey: SWPWALVXBJZKKM-UHFFFAOYSA-N
• XLogP: 55.89
• TPSA: 193.35 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3102.75
LogP ≤ 5	55.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 165071769) is 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ccc(-c7cc8cccnc8c8ncccc78)c7ccccc67)c5)nc5ccccc5c4cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ccc(-c7cc8cccnc8c8ncccc78)nc6)c5)nc5ccccc5c4cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ccc7cc(-c8cc9cccnc9c9ncccc89)ccc7c6)c5)nc5ccccc5c4cc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ncc(-c7cc8cccnc8c8ncccc78)cn6)c5)nc5ccccc5c4cc32)cc1.

What is the InChIKey of 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is SWPWALVXBJZKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H37N3.C55H34N4.C54H33N5/c1-3-17-45(18-4-1)60(46-19-5-2-6-20-46)54-24-9-7-21-47(54)52-36-53-51(37-55(52)60)48-22-8-10-25-56(48)63-57(53)43-15-11-14-38(34-43)39-26-27-41-33-42(29-28-40(41)32-39)50-35-44-16-12-30-61-58(44)59-49(50)23-13-31-62-59;1-3-19-41(20-4-1)60(42-21-5-2-6-22-42)54-28-11-9-25-47(54)52-36-53-51(37-55(52)60)48-26-10-12-29-56(48)63-57(53)39-17-13-16-38(34-39)43-30-31-46(45-24-8-7-23-44(43)45)50-35-40-18-14-32-61-58(40)59-49(50)27-15-33-62-59;1-3-17-39(18-4-1)55(40-19-5-2-6-20-40)48-24-9-7-21-41(48)45-32-47-44(33-49(45)55)42-22-8-10-25-51(42)59-52(47)36-15-11-14-35(30-36)38-26-27-50(58-34-38)46-31-37-16-12-28-56-53(37)54-43(46)23-13-29-57-54;1-3-17-38(18-4-1)54(39-19-5-2-6-20-39)47-24-9-7-21-40(47)45-30-46-44(31-48(45)54)41-22-8-10-25-49(41)59-50(46)34-14-11-15-36(28-34)53-57-32-37(33-58-53)43-29-35-16-12-26-55-51(35)52-42(43)23-13-27-56-52/h2*1-37H;1-34H;1-33H.

What are the key properties of 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 3102.75 g/mol, XLogP of 55.89, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 165071769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).