24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene

C34H32F2N6O2 — CID 176852480

IUPAC24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene
SMILESCC1(C)COCCC(C)(c2ccccc2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2
InChIInChI=1S/C34H32F2N6O2/c1-33(2)20-43-14-12-34(3,21-7-5-4-6-8-21)29-17-38-32(39-29)24-15-22(9-10-26(24)35)44-31-25(18-42-19-30(33)40-41-42)23-11-13-37-28(23)16-27(31)36/h4-11,13,15-17,19,37H,12,14,18,20H2,1-3H3,(H,38,39)
InChIKeyQFPUFIJTEKULAQ-UHFFFAOYSA-N
MW594.67 g/mol
LogP7.27
Rot. Bonds1

About 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene

24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene (PubChem CID 176852480) has the molecular formula C34H32F2N6O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene.

Molecular Properties

Compound Name24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene
PubChem CID176852480
Molecular FormulaC34H32F2N6O2
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene
SMILESCC1(C)COCCC(C)(c2ccccc2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2
InChIInChI=1S/C34H32F2N6O2/c1-33(2)20-43-14-12-34(3,21-7-5-4-6-8-21)29-17-38-32(39-29)24-15-22(9-10-26(24)35)44-31-25(18-42-19-30(33)40-41-42)23-11-13-37-28(23)16-27(31)36/h4-11,13,15-17,19,37H,12,14,18,20H2,1-3H3,(H,38,39)
InChIKeyQFPUFIJTEKULAQ-UHFFFAOYSA-N
XLogP7.27
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene with MolForge

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Related Compounds

23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one
CID 171078118
21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene
CID 171078024
24,30-difluoro-11,11-dimethyl-6-phenyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaene
CID 171079363
3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852593
methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate
CID 171078771
3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852481
3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079644
3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079534
3-[3-(22,28-difluoro-6,10,10-trimethyl-13,13-dioxo-24-oxa-13λ6-thia-3,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2,4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 171076843
2-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]acetic acid
CID 174249889
3-[3-(23,29-difluoro-6-methyl-25-oxa-3,12,20,31,32-pentazahexacyclo[24.3.1.12,5.110,13.016,24.017,21]dotriaconta-1(29),2,4,10,12,16,18,21,23,26(30),27-undecaen-6-yl)phenyl]propanoic acid
CID 171079400
3-[3-(23,29-difluoro-6,12-dimethyl-10,13-dioxo-25-oxa-3,12,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid
CID 171078411

Frequently Asked Questions

What is the IUPAC name of 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene?
The IUPAC name of 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene (CID 176852480) is 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene.
What is the SMILES notation for 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene?
The canonical SMILES for 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene is CC1(C)COCCC(C)(c2ccccc2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2.
What is the InChIKey of 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene?
The InChIKey is QFPUFIJTEKULAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N6O2/c1-33(2)20-43-14-12-34(3,21-7-5-4-6-8-21)29-17-38-32(39-29)24-15-22(9-10-26(24)35)44-31-25(18-42-19-30(33)40-41-42)23-11-13-37-28(23)16-27(31)36/h4-11,13,15-17,19,37H,12,14,18,20H2,1-3H3,(H,38,39).
What are the key properties of 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene?
24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene has a molecular weight of 594.67 g/mol, XLogP of 7.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene is sourced from PubChem (CID 176852480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).