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

C55H35F2N3O2 — CID 140936026

IUPAC24-[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
SMILESCOc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)c(=O)c1cc3ccccc3cc1n2-c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C55H35F2N3O2/c1-55(2)47-27-42-39-21-20-36(62-3)24-40(39)37-10-6-7-11-38(37)41(42)25-43(47)44-26-46-52(28-48(44)55)60(51-23-33-9-5-4-8-32(33)22-45(51)53(46)61)54-58-49(30-12-16-34(56)17-13-30)29-50(59-54)31-14-18-35(57)19-15-31/h4-29H,1-3H3
InChIKeyIKLPQZGBZRUNDB-UHFFFAOYSA-N
MW807.90 g/mol
LogP13.47
Rot. Bonds4

About 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

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 (PubChem CID 140936026) has the molecular formula C55H35F2N3O2 and a molecular weight of 807.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-[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
PubChem CID140936026
Molecular FormulaC55H35F2N3O2
Molecular Weight807.90 g/mol
Exact Mass807.27
IUPAC Name24-[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
SMILESCOc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)c(=O)c1cc3ccccc3cc1n2-c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C55H35F2N3O2/c1-55(2)47-27-42-39-21-20-36(62-3)24-40(39)37-10-6-7-11-38(37)41(42)25-43(47)44-26-46-52(28-48(44)55)60(51-23-33-9-5-4-8-32(33)22-45(51)53(46)61)54-58-49(30-12-16-34(56)17-13-30)29-50(59-54)31-14-18-35(57)19-15-31/h4-29H,1-3H3
InChIKeyIKLPQZGBZRUNDB-UHFFFAOYSA-N
XLogP13.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.90
LogP ≤ 513.47
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 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 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
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
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
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
12-[4-[4-(4-Dibenzofuran-4-ylphenyl)quinazolin-2-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 71291244
11-[4-(4-Tert-butylphenyl)quinazolin-2-yl]-8-dibenzofuran-4-yl-12,12-dimethylindeno[2,1-a]carbazole
CID 89988380
2-Dibenzofuran-2-yl-9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]carbazole
CID 90129204

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)c(=O)c1cc3ccccc3cc1n2-c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is IKLPQZGBZRUNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35F2N3O2/c1-55(2)47-27-42-39-21-20-36(62-3)24-40(39)37-10-6-7-11-38(37)41(42)25-43(47)44-26-46-52(28-48(44)55)60(51-23-33-9-5-4-8-32(33)22-45(51)53(46)61)54-58-49(30-12-16-34(56)17-13-30)29-50(59-54)31-14-18-35(57)19-15-31/h4-29H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 807.90 g/mol, XLogP of 13.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140936026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).