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

C53H39F2N3O — CID 140936035

IUPAC29-[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
SMILESCOc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1ccccc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C53H39F2N3O/c1-52(2)43-12-8-9-13-49(43)58(51-56-47(30-14-18-32(54)19-15-30)29-48(57-51)31-16-20-33(55)21-17-31)50-28-45-42(27-46(50)52)41-25-39-36-11-7-6-10-35(36)38-24-34(59-5)22-23-37(38)40(39)26-44(41)53(45,3)4/h6-29H,1-5H3
InChIKeySJKKYGNYJRXHNB-UHFFFAOYSA-N
MW771.91 g/mol
LogP13.97
Rot. Bonds4

About 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

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 (PubChem CID 140936035) has the molecular formula C53H39F2N3O and a molecular weight of 771.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name29-[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
PubChem CID140936035
Molecular FormulaC53H39F2N3O
Molecular Weight771.91 g/mol
Exact Mass771.31
IUPAC Name29-[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
SMILESCOc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1ccccc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C53H39F2N3O/c1-52(2)43-12-8-9-13-49(43)58(51-56-47(30-14-18-32(54)19-15-30)29-48(57-51)31-16-20-33(55)21-17-31)50-28-45-42(27-46(50)52)41-25-39-36-11-7-6-10-35(36)38-24-34(59-5)22-23-37(38)40(39)26-44(41)53(45,3)4/h6-29H,1-5H3
InChIKeySJKKYGNYJRXHNB-UHFFFAOYSA-N
XLogP13.97
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.91
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(6-Methoxy-4-piperidin-1-ylnaphthalen-2-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine
CID 58336366
5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
CID 129222565
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
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
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
5-[3-(1,1a,6,6a-Tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
CID 144863764
5-[2,4-difluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
CID 144870852
9-(4-methylphenyl)-9-phenyl-N,N-bis(4-phenylphenyl)-7-pyridin-3-ylfluoren-4-amine;9-(4-methylphenyl)-9-phenyl-N,N-bis(4-phenylphenyl)-7-pyrimidin-5-ylfluoren-4-amine;9-methyl-9-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-3-amine;9-naphthalen-1-yl-9-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)fluoren-3-amine;9-phenyl-N,N-bis(4-phenylphenyl)-9-[3-(2-phenylpyrimidin-4-yl)phenyl]fluoren-4-amine;9-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9-[4-(trifluoromethoxy)phenyl]fluoren-3-amine
CID 158384592
2-[4-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-trimethylpyrimidine;12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine;4-[4-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine
CID 159640647
4-Naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 166737840
4-(2-Naphthalen-1-ylphenyl)-2-phenyl-6-[2'-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2-yl]pyrimidine
CID 166811484
2-[4-(18-Fluoro-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,3'-cyclohexane]-5-yl)phenyl]-4,6-diphenylpyrimidine
CID 169290807

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1ccccc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is SJKKYGNYJRXHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39F2N3O/c1-52(2)43-12-8-9-13-49(43)58(51-56-47(30-14-18-32(54)19-15-30)29-48(57-51)31-16-20-33(55)21-17-31)50-28-45-42(27-46(50)52)41-25-39-36-11-7-6-10-35(36)38-24-34(59-5)22-23-37(38)40(39)26-44(41)53(45,3)4/h6-29H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 771.91 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140936035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).