24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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

C34H35FN8O — CID 176852553

IUPAC24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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
SMILESCn1nc2nc1-c1cc(ccn1)Oc1c(F)cc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCCC2(C)c1ccccc1
InChIInChI=1S/C34H35FN8O/c1-33(2)14-8-9-15-34(3,22-10-6-5-7-11-22)32-38-31(42(4)40-32)28-18-23(12-16-37-28)44-30-25(20-43-21-29(33)39-41-43)24-13-17-36-27(24)19-26(30)35/h5-7,10-13,16-19,21,36H,8-9,14-15,20H2,1-4H3
InChIKeyOFGASJNVCKFRBV-UHFFFAOYSA-N
MW590.71 g/mol
LogP7.09
Rot. Bonds1

About 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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

24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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 (PubChem CID 176852553) has the molecular formula C34H35FN8O and a molecular weight of 590.71 g/mol. Its IUPAC name is 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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.

Molecular Properties

Compound Name24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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
PubChem CID176852553
Molecular FormulaC34H35FN8O
Molecular Weight590.71 g/mol
Exact Mass590.29
IUPAC Name24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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
SMILESCn1nc2nc1-c1cc(ccn1)Oc1c(F)cc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCCC2(C)c1ccccc1
InChIInChI=1S/C34H35FN8O/c1-33(2)14-8-9-15-34(3,22-10-6-5-7-11-22)32-38-31(42(4)40-32)28-18-23(12-16-37-28)44-30-25(20-43-21-29(33)39-41-43)24-13-17-36-27(24)19-26(30)35/h5-7,10-13,16-19,21,36H,8-9,14-15,20H2,1-4H3
InChIKeyOFGASJNVCKFRBV-UHFFFAOYSA-N
XLogP7.09
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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?
The IUPAC name of 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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 176852553) is 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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.
What is the SMILES notation for 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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?
The canonical SMILES for 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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 is Cn1nc2nc1-c1cc(ccn1)Oc1c(F)cc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCCC2(C)c1ccccc1.
What is the InChIKey of 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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?
The InChIKey is OFGASJNVCKFRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O/c1-33(2)14-8-9-15-34(3,22-10-6-5-7-11-22)32-38-31(42(4)40-32)28-18-23(12-16-37-28)44-30-25(20-43-21-29(33)39-41-43)24-13-17-36-27(24)19-26(30)35/h5-7,10-13,16-19,21,36H,8-9,14-15,20H2,1-4H3.
What are the key properties of 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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?
24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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 has a molecular weight of 590.71 g/mol, XLogP of 7.09, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 24-fluoro-3,6,11,11-tetramethyl-6-phenyl-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 is sourced from PubChem (CID 176852553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).