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

C51H33F2N3O — CID 161078577

IUPAC29-[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
SMILESCc1cccc2c3cc4c(cc3c3ccccc3c12)C(C)(C)c1cc2c(cc1-4)c(=O)c1ccccc1n2-c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C51H33F2N3O/c1-28-9-8-13-35-37-23-39-40-24-41-47(26-43(40)51(2,3)42(39)25-38(37)33-10-4-5-11-34(33)48(28)35)56(46-14-7-6-12-36(46)49(41)57)50-54-44(29-15-19-31(52)20-16-29)27-45(55-50)30-17-21-32(53)22-18-30/h4-27H,1-3H3
InChIKeyMPBVRLRCUYNPQE-UHFFFAOYSA-N
MW741.84 g/mol
LogP12.62
Rot. Bonds3

About 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

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 (PubChem CID 161078577) has the molecular formula C51H33F2N3O and a molecular weight of 741.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name29-[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
PubChem CID161078577
Molecular FormulaC51H33F2N3O
Molecular Weight741.84 g/mol
Exact Mass741.26
IUPAC Name29-[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
SMILESCc1cccc2c3cc4c(cc3c3ccccc3c12)C(C)(C)c1cc2c(cc1-4)c(=O)c1ccccc1n2-c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C51H33F2N3O/c1-28-9-8-13-35-37-23-39-40-24-41-47(26-43(40)51(2,3)42(39)25-38(37)33-10-4-5-11-34(33)48(28)35)56(46-14-7-6-12-36(46)49(41)57)50-54-44(29-15-19-31(52)20-16-29)27-45(55-50)30-17-21-32(53)22-18-30/h4-27H,1-3H3
InChIKeyMPBVRLRCUYNPQE-UHFFFAOYSA-N
XLogP12.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.84
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-11,33,33-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 with MolForge

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Related Compounds

29-[3-(4,6-Difluoro-1,3,5-triazin-2-yl)phenyl]-33,33-dimethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20,23,25,27,30-pentadecaen-22-one
CID 140926884
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-[3-(4,6-Difluoro-1,3,5-triazin-2-yl)phenyl]-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),3,5,7,9,11,13,15,17,22,25,27,29,31,33,36-heptadecaen-35-one
CID 140927035
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
N-[4-(9H-fluoren-2-ylamino)-2-naphthalen-1-ylquinazolin-6-yl]-4-(trifluoromethyl)benzamide
CID 176225949
N-[4-(2,3-dihydro-1H-inden-5-ylamino)-2-naphthalen-1-ylquinazolin-6-yl]-4-(trifluoromethyl)benzamide
CID 176225954
N-[4-(9H-fluoren-2-ylamino)-2-naphthalen-2-ylquinazolin-6-yl]-4-(trifluoromethyl)benzamide
CID 176225960
N-[4-(2,3-dihydro-1H-inden-5-ylamino)-2-naphthalen-2-ylquinazolin-6-yl]-4-(trifluoromethyl)benzamide
CID 176225975
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[6-(trifluoromethyl)indolo[1,2-c]quinazoline-12-carbonyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11376993
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
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
24-[4,6-Bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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 162176990

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c3cc4c(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]-11,33,33-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?
The InChIKey is MPBVRLRCUYNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33F2N3O/c1-28-9-8-13-35-37-23-39-40-24-41-47(26-43(40)51(2,3)42(39)25-38(37)33-10-4-5-11-34(33)48(28)35)56(46-14-7-6-12-36(46)49(41)57)50-54-44(29-15-19-31(52)20-16-29)27-45(55-50)30-17-21-32(53)22-18-30/h4-27H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 741.84 g/mol, XLogP of 12.62, 3 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]-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 is sourced from PubChem (CID 161078577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).