29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one

C51H33F2N3O2 — CID 140927023

IUPAC29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one
SMILESCOc1cccc2c3cc4c(cc3c3ccccc3c12)C(C)(C)c1cc2c(cc1-4)c(=O)c1ccccc1n2-c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C51H33F2N3O2/c1-51(2)41-25-37-32-9-4-5-10-33(32)48-34(12-8-14-47(48)58-3)36(37)23-38(41)39-24-40-46(26-42(39)51)56(45-13-7-6-11-35(45)49(40)57)50-54-43(28-15-19-30(52)20-16-28)27-44(55-50)29-17-21-31(53)22-18-29/h4-27H,1-3H3
InChIKeyIUVGZQHGGGUHPG-UHFFFAOYSA-N
MW757.84 g/mol
LogP12.32
Rot. Bonds4

About 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one

29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one (PubChem CID 140927023) has the molecular formula C51H33F2N3O2 and a molecular weight of 757.84 g/mol. Its IUPAC name is 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one.

Molecular Properties

Compound Name29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one
PubChem CID140927023
Molecular FormulaC51H33F2N3O2
Molecular Weight757.84 g/mol
Exact Mass757.25
IUPAC Name29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one
SMILESCOc1cccc2c3cc4c(cc3c3ccccc3c12)C(C)(C)c1cc2c(cc1-4)c(=O)c1ccccc1n2-c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C51H33F2N3O2/c1-51(2)41-25-37-32-9-4-5-10-33(32)48-34(12-8-14-47(48)58-3)36(37)23-38(41)39-24-40-46(26-42(39)51)56(45-13-7-6-11-35(45)49(40)57)50-54-43(28-15-19-30(52)20-16-28)27-44(55-50)29-17-21-31(53)22-18-29/h4-27H,1-3H3
InChIKeyIUVGZQHGGGUHPG-UHFFFAOYSA-N
XLogP12.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.84
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one with MolForge

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Related Compounds

7-[4-[4-(4-Fluorophenyl)-6-phenylpyrimidin-2-yl]phenyl]-10-naphtho[2,1-b][1]benzofuran-5-ylbenzo[c]carbazole
CID 89590550
5-Dibenzofuran-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340766
24-[4,6-Bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20-dimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,25,27,29,31,33,36-heptadecaen-35-one
CID 140936026
29-[4,6-Bis(4-fluorophenyl)pyrimidin-2-yl]-7-methoxy-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 140936035
24-[4,6-Bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene
CID 140936043
2-[4-[7,7-Bis(3-fluorophenyl)fluoreno[4,3-b][1]benzofuran-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 140939412
29-[4,6-Bis(4-fluorophenyl)pyrimidin-2-yl]-11,33,33-trimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20,23,25,27,30-pentadecaen-22-one
CID 161078577
24-[4,6-Bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20-trimethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,25,27,29,31,33,36-heptadecaen-35-one
CID 161601710
8-Dibenzofuran-2-yl-12,12-dimethyl-11-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[2,1-a]carbazole
CID 67701693
2-Dibenzofuran-2-yl-12,12-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]indeno[1,2-c]carbazole
CID 67701871
11-[4-(4-Tert-butylphenyl)quinazolin-2-yl]-8-dibenzofuran-4-yl-12,12-dimethyl-9,10-dihydroindeno[2,1-a]carbazole
CID 68016125
10-Dibenzofuran-4-yl-5-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethylindeno[1,2-c]carbazole
CID 68208536

Frequently Asked Questions

What is the IUPAC name of 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one?
The IUPAC name of 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one (CID 140927023) is 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one.
What is the SMILES notation for 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one?
The canonical SMILES for 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one is COc1cccc2c3cc4c(cc3c3ccccc3c12)C(C)(C)c1cc2c(cc1-4)c(=O)c1ccccc1n2-c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one?
The InChIKey is IUVGZQHGGGUHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33F2N3O2/c1-51(2)41-25-37-32-9-4-5-10-33(32)48-34(12-8-14-47(48)58-3)36(37)23-38(41)39-24-40-46(26-42(39)51)56(45-13-7-6-11-35(45)49(40)57)50-54-43(28-15-19-30(52)20-16-28)27-44(55-50)29-17-21-31(53)22-18-29/h4-27H,1-3H3.
What are the key properties of 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one?
29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one has a molecular weight of 757.84 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-11-methoxy-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19(32),20,23,25,27,30-pentadecaen-22-one is sourced from PubChem (CID 140927023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).