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

C43H26F2N4O — CID 140926884

IUPAC29-[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
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c(=O)c4ccccc4n(-c4cccc(-c5nc(F)nc(F)n5)c4)c3cc21
InChIInChI=1S/C43H26F2N4O/c1-43(2)35-21-31-28-15-6-4-13-26(28)25-12-3-5-14-27(25)30(31)19-32(35)33-20-34-38(22-36(33)43)49(37-17-8-7-16-29(37)39(34)50)24-11-9-10-23(18-24)40-46-41(44)48-42(45)47-40/h3-22H,1-2H3
InChIKeyMVJYOPTXVYHEDT-UHFFFAOYSA-N
MW652.70 g/mol
LogP10.04
Rot. Bonds2

About 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

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 (PubChem CID 140926884) has the molecular formula C43H26F2N4O and a molecular weight of 652.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name29-[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
PubChem CID140926884
Molecular FormulaC43H26F2N4O
Molecular Weight652.70 g/mol
Exact Mass652.21
IUPAC Name29-[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
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c(=O)c4ccccc4n(-c4cccc(-c5nc(F)nc(F)n5)c4)c3cc21
InChIInChI=1S/C43H26F2N4O/c1-43(2)35-21-31-28-15-6-4-13-26(28)25-12-3-5-14-27(25)30(31)19-32(35)33-20-34-38(22-36(33)43)49(37-17-8-7-16-29(37)39(34)50)24-11-9-10-23(18-24)40-46-41(44)48-42(45)47-40/h3-22H,1-2H3
InChIKeyMVJYOPTXVYHEDT-UHFFFAOYSA-N
XLogP10.04
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 510.04
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-[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 with MolForge

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Related Compounds

29-[3-(4,6-Difluoro-1,3,5-triazin-2-yl)phenyl]-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),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 140926962
24-[3-(4,6-Difluoro-1,3,5-triazin-2-yl)phenyl]-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),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
CID 140927000
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
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
[5-(4,6-Diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone
CID 67472102
16-(4,6-Diphenyl-1,3,5-triazin-2-yl)-4,11-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-one
CID 68169073
10-(4,6-Diphenyl-1,3,5-triazin-2-yl)-4,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-one
CID 68169074
10-[6-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-3-yl]-9,9-dimethylacridine
CID 71007105
2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-12',12',14',14'-tetramethyl-5'-phenylspiro[fluorene-9,7'-naphtho[2,3-b]acridine]
CID 71249576
[5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone
CID 87412527
2-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylacridin-9-one
CID 89182993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c(=O)c4ccccc4n(-c4cccc(-c5nc(F)nc(F)n5)c4)c3cc21.
What is the InChIKey of 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?
The InChIKey is MVJYOPTXVYHEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F2N4O/c1-43(2)35-21-31-28-15-6-4-13-26(28)25-12-3-5-14-27(25)30(31)19-32(35)33-20-34-38(22-36(33)43)49(37-17-8-7-16-29(37)39(34)50)24-11-9-10-23(18-24)40-46-41(44)48-42(45)47-40/h3-22H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 652.70 g/mol, XLogP of 10.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140926884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).