25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]

C164H101N9O3 — CID 159431396

About 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]

25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene] (PubChem CID 159431396) has the molecular formula C164H101N9O3 and a molecular weight of 2245.67 g/mol. Its IUPAC name is 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]
• PubChem CID: 159431396
• Molecular Formula: C164H101N9O3
• Molecular Weight: 2245.67 g/mol
• Exact Mass: 2243.80
• IUPAC Name: 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]
• SMILES: c1ccc(-c2cc(-c3cccc(-n4c5c6c(ccc5c5ccc7ccccc7c54)C4(c5ccccc5O6)c5ccccc5-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-n4c5c6c(ccc5c5ccc7ccccc7c54)C4(c5ccccc5O6)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-c2nc(-n3c4c5c(ccc4c4ccc6ccccc6c43)C3(c4ccccc4O5)c4ccccc4-c4ccccc43)nc3ncccc23)cc1
• InChI: InChI=1S/C59H38N2O.C57H35N3O.C48H28N4O/c1-3-15-39(16-4-1)40-27-30-43(31-28-40)60(42-18-5-2-6-19-42)44-32-34-45(35-33-44)61-56-46-20-8-7-17-41(46)29-36-49(56)50-37-38-54-58(57(50)61)62-55-26-14-13-25-53(55)59(54)51-23-11-9-21-47(51)48-22-10-12-24-52(48)59;1-3-17-37(18-4-1)50-35-51(59-56(58-50)38-19-5-2-6-20-38)39-21-15-22-40(34-39)60-53-41-23-8-7-16-36(41)30-31-44(53)45-32-33-49-55(54(45)60)61-52-29-14-13-28-48(52)57(49)46-26-11-9-24-42(46)43-25-10-12-27-47(43)57;1-2-14-30(15-3-1)42-36-19-12-28-49-46(36)51-47(50-42)52-43-31-16-5-4-13-29(31)24-25-34(43)35-26-27-40-45(44(35)52)53-41-23-11-10-22-39(41)48(40)37-20-8-6-17-32(37)33-18-7-9-21-38(33)48/h1-38H;1-35H;1-28H
• InChIKey: LRAKTXCDYDNTAY-UHFFFAOYSA-N
• XLogP: 41.15
• TPSA: 110.17 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.67
LogP ≤ 5	41.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]?

The IUPAC name of 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene] (CID 159431396) is 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene].

What is the SMILES notation for 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]?

The canonical SMILES for 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene] is c1ccc(-c2cc(-c3cccc(-n4c5c6c(ccc5c5ccc7ccccc7c54)C4(c5ccccc5O6)c5ccccc5-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-n4c5c6c(ccc5c5ccc7ccccc7c54)C4(c5ccccc5O6)c5ccccc5-c5ccccc54)cc3)cc2)cc1.c1ccc(-c2nc(-n3c4c5c(ccc4c4ccc6ccccc6c43)C3(c4ccccc4O5)c4ccccc4-c4ccccc43)nc3ncccc23)cc1.

What is the InChIKey of 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]?

The InChIKey is LRAKTXCDYDNTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2O.C57H35N3O.C48H28N4O/c1-3-15-39(16-4-1)40-27-30-43(31-28-40)60(42-18-5-2-6-19-42)44-32-34-45(35-33-44)61-56-46-20-8-7-17-41(46)29-36-49(56)50-37-38-54-58(57(50)61)62-55-26-14-13-25-53(55)59(54)51-23-11-9-21-47(51)48-22-10-12-24-52(48)59;1-3-17-37(18-4-1)50-35-51(59-56(58-50)38-19-5-2-6-20-38)39-21-15-22-40(34-39)60-53-41-23-8-7-16-36(41)30-31-44(53)45-32-33-49-55(54(45)60)61-52-29-14-13-28-48(52)57(49)46-26-11-9-24-42(46)43-25-10-12-27-47(43)57;1-2-14-30(15-3-1)42-36-19-12-28-49-46(36)51-47(50-42)52-43-31-16-5-4-13-29(31)24-25-34(43)35-26-27-40-45(44(35)52)53-41-23-11-10-22-39(41)48(40)37-20-8-6-17-32(37)33-18-7-9-21-38(33)48/h1-38H;1-35H;1-28H.

What are the key properties of 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]?

25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene] has a molecular weight of 2245.67 g/mol, XLogP of 41.15, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene];N,4-diphenyl-N-(4-spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]-25-ylphenyl)aniline;25-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene] is sourced from PubChem (CID 159431396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).