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

C33H30F2N6O2 — CID 171079363

IUPAC24,30-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
SMILESCC1(C)COCCC(c2ccccc2)n2ccc(n2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2
InChIInChI=1S/C33H30F2N6O2/c1-33(2)20-42-15-12-30(21-6-4-3-5-7-21)41-14-11-28(38-41)24-16-22(8-9-26(24)34)43-32-25(18-40-19-31(33)37-39-40)23-10-13-36-29(23)17-27(32)35/h3-11,13-14,16-17,19,30,36H,12,15,18,20H2,1-2H3
InChIKeyTZIJUVSIAWKLOF-UHFFFAOYSA-N
MW580.64 g/mol
LogP7.03
Rot. Bonds1

About 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

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 (PubChem CID 171079363) has the molecular formula C33H30F2N6O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24,30-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
PubChem CID171079363
Molecular FormulaC33H30F2N6O2
Molecular Weight580.64 g/mol
Exact Mass580.24
IUPAC Name24,30-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
SMILESCC1(C)COCCC(c2ccccc2)n2ccc(n2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2
InChIInChI=1S/C33H30F2N6O2/c1-33(2)20-42-15-12-30(21-6-4-3-5-7-21)41-14-11-28(38-41)24-16-22(8-9-26(24)34)43-32-25(18-40-19-31(33)37-39-40)23-10-13-36-29(23)17-27(32)35/h3-11,13-14,16-17,19,30,36H,12,15,18,20H2,1-2H3
InChIKeyTZIJUVSIAWKLOF-UHFFFAOYSA-N
XLogP7.03
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
3-[3-[(12Z)-12,14-diamino-23,29-difluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),3,12,16,18,21,23,26(30),27-decaen-6-yl]phenyl]-2-methylpropanoic acid
CID 171078979
3-[3-(22,28-difluoro-11,11-dimethyl-13,13-dioxo-9,24-dioxa-13λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 171076777
3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-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-undecaen-6-yl)phenyl]propanoic acid
CID 171079324
3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid
CID 171079409
2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid
CID 171077548
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
ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-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-undecaen-6-yl]phenyl]prop-2-enoate
CID 171079851
(6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
CID 176852444
2-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoic acid
CID 175989070
3-[3-(25,31-difluoro-12,12-dimethyl-27-oxa-5,6,15,16,22-pentazahexacyclo[26.3.1.113,16.02,6.018,26.019,23]tritriaconta-1(31),2,4,13(33),14,18,20,23,25,28(32),29-undecaen-7-yl)phenyl]propanal;methanol
CID 171079843
(2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid
CID 171079125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COCCC(c2ccccc2)n2ccc(n2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2.
What is the InChIKey of 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?
The InChIKey is TZIJUVSIAWKLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O2/c1-33(2)20-42-15-12-30(21-6-4-3-5-7-21)41-14-11-28(38-41)24-16-22(8-9-26(24)34)43-32-25(18-40-19-31(33)37-39-40)23-10-13-36-29(23)17-27(32)35/h3-11,13-14,16-17,19,30,36H,12,15,18,20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 580.64 g/mol, XLogP of 7.03, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171079363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).