10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine]

C181H113N13 — CID 165012585

About 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine]

10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine] (PubChem CID 165012585) has the molecular formula C181H113N13 and a molecular weight of 2469.99 g/mol. Its IUPAC name is 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine].

Molecular Properties

• Compound Name: 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine]
• PubChem CID: 165012585
• Molecular Formula: C181H113N13
• Molecular Weight: 2469.99 g/mol
• Exact Mass: 2467.92
• IUPAC Name: 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine]
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5-6)c5ccccc5N(c5ccccc5)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6nc(-c7ccccc7)c7cc8c(cc7c6c5)C5(c6ccccc6-8)c6ccccc6N(c6ccccc6)c6ccccc65)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4-6)c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1
• InChI: InChI=1S/C62H38N4.C60H38N4.C59H37N5/c1-4-16-39(17-5-1)54-33-30-41-28-29-42-31-34-55(64-61(42)60(41)63-54)43-32-35-56-48(36-43)46-38-53-47(37-49(46)59(65-56)40-18-6-2-7-19-40)45-22-10-11-23-50(45)62(53)51-24-12-14-26-57(51)66(44-20-8-3-9-21-44)58-27-15-13-25-52(58)62;1-4-18-39(19-5-1)52-38-53(63-59(62-52)42-20-6-2-7-21-42)40-32-34-41(35-33-40)58-46-36-37-50-57(56(46)45-25-11-15-29-51(45)61-58)44-24-10-12-26-47(44)60(50)48-27-13-16-30-54(48)64(43-22-8-3-9-23-43)55-31-17-14-28-49(55)60;1-5-19-38(20-6-1)55-47-36-45-43-27-13-14-28-48(43)59(49-29-15-17-31-53(49)64(42-25-11-4-12-26-42)54-32-18-16-30-50(54)59)51(45)37-44(47)46-35-41(33-34-52(46)60-55)58-62-56(39-21-7-2-8-22-39)61-57(63-58)40-23-9-3-10-24-40/h1-38H;1-38H;1-37H
• InChIKey: JXSRFLPAUIJVQH-UHFFFAOYSA-N
• XLogP: 45.01
• TPSA: 138.62 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2469.99
LogP ≤ 5	45.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine]?

The IUPAC name of 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine] (CID 165012585) is 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine].

What is the SMILES notation for 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine]?

The canonical SMILES for 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine] is c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5-6)c5ccccc5N(c5ccccc5)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6nc(-c7ccccc7)c7cc8c(cc7c6c5)C5(c6ccccc6-8)c6ccccc6N(c6ccccc6)c6ccccc65)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4-6)c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1.

What is the InChIKey of 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine]?

The InChIKey is JXSRFLPAUIJVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4.C60H38N4.C59H37N5/c1-4-16-39(17-5-1)54-33-30-41-28-29-42-31-34-55(64-61(42)60(41)63-54)43-32-35-56-48(36-43)46-38-53-47(37-49(46)59(65-56)40-18-6-2-7-19-40)45-22-10-11-23-50(45)62(53)51-24-12-14-26-57(51)66(44-20-8-3-9-21-44)58-27-15-13-25-52(58)62;1-4-18-39(19-5-1)52-38-53(63-59(62-52)42-20-6-2-7-21-42)40-32-34-41(35-33-40)58-46-36-37-50-57(56(46)45-25-11-15-29-51(45)61-58)44-24-10-12-26-47(44)60(50)48-27-13-16-30-54(48)64(43-22-8-3-9-23-43)55-31-17-14-28-49(55)60;1-5-19-38(20-6-1)55-47-36-45-43-27-13-14-28-48(43)59(49-29-15-17-31-53(49)64(42-25-11-4-12-26-42)54-32-18-16-30-50(54)59)51(45)37-44(47)46-35-41(33-34-52(46)60-55)58-62-56(39-21-7-2-8-22-39)61-57(63-58)40-23-9-3-10-24-40/h1-38H;1-38H;1-37H.

What are the key properties of 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine]?

10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine] has a molecular weight of 2469.99 g/mol, XLogP of 45.01, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10',21-diphenyl-16-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine];14-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-acridine];16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10',21-diphenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-acridine] is sourced from PubChem (CID 165012585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).