29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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

C53H39F2N3 — CID 162176988

IUPAC29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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
SMILESCc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1ccccc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C53H39F2N3/c1-30-14-23-37-38(24-30)35-10-6-7-11-36(35)39-25-41-42-27-46-50(28-45(42)53(4,5)44(41)26-40(37)39)58(49-13-9-8-12-43(49)52(46,2)3)51-56-47(31-15-19-33(54)20-16-31)29-48(57-51)32-17-21-34(55)22-18-32/h6-29H,1-5H3
InChIKeyCMGQHVDCYYMLDJ-UHFFFAOYSA-N
MW755.91 g/mol
LogP14.27
Rot. Bonds3

About 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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]-7,22,22,33,33-pentamethyl-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 162176988) has the molecular formula C53H39F2N3 and a molecular weight of 755.91 g/mol. Its IUPAC name is 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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]-7,22,22,33,33-pentamethyl-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 CID162176988
Molecular FormulaC53H39F2N3
Molecular Weight755.91 g/mol
Exact Mass755.31
IUPAC Name29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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
SMILESCc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1ccccc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C53H39F2N3/c1-30-14-23-37-38(24-30)35-10-6-7-11-36(35)39-25-41-42-27-46-50(28-45(42)53(4,5)44(41)26-40(37)39)58(49-13-9-8-12-43(49)52(46,2)3)51-56-47(31-15-19-33(54)20-16-31)29-48(57-51)32-17-21-34(55)22-18-32/h6-29H,1-5H3
InChIKeyCMGQHVDCYYMLDJ-UHFFFAOYSA-N
XLogP14.27
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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

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CID 51032140
7,18-Bis(2,3,4,5,6-pentafluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 51032293
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CID 101567077
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Frequently Asked Questions

What is the IUPAC name of 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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]-7,22,22,33,33-pentamethyl-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 162176988) is 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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]-7,22,22,33,33-pentamethyl-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]-7,22,22,33,33-pentamethyl-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 Cc1ccc2c(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]-7,22,22,33,33-pentamethyl-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 CMGQHVDCYYMLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39F2N3/c1-30-14-23-37-38(24-30)35-10-6-7-11-36(35)39-25-41-42-27-46-50(28-45(42)53(4,5)44(41)26-40(37)39)58(49-13-9-8-12-43(49)52(46,2)3)51-56-47(31-15-19-33(54)20-16-31)29-48(57-51)32-17-21-34(55)22-18-32/h6-29H,1-5H3.
What are the key properties of 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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]-7,22,22,33,33-pentamethyl-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 755.91 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-7,22,22,33,33-pentamethyl-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 162176988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).