7-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(25),18(22),19,23,27(31),28-undecaene

C34H35FN8O — CID 175989066

IUPAC7-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(25),18(22),19,23,27(31),28-undecaene
SMILESCn1nc2nc1-c1cc(ccn1)Oc1ccc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCC(F)C2(C)c1ccccc1
InChIInChI=1S/C34H35FN8O/c1-33(2)16-8-11-29(35)34(3,22-9-6-5-7-10-22)32-38-31(42(4)40-32)27-19-23(14-17-37-27)44-28-13-12-26-24(15-18-36-26)25(28)20-43-21-30(33)39-41-43/h5-7,9-10,12-15,17-19,21,29,36H,8,11,16,20H2,1-4H3
InChIKeyCECIJRWIAKXETC-UHFFFAOYSA-N
MW590.71 g/mol
LogP6.90
Rot. Bonds1

About 7-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(25),18(22),19,23,27(31),28-undecaene

7-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(25),18(22),19,23,27(31),28-undecaene (PubChem CID 175989066) has the molecular formula C34H35FN8O and a molecular weight of 590.71 g/mol. Its IUPAC name is 7-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(25),18(22),19,23,27(31),28-undecaene.

Molecular Properties

Compound Name7-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(25),18(22),19,23,27(31),28-undecaene
PubChem CID175989066
Molecular FormulaC34H35FN8O
Molecular Weight590.71 g/mol
Exact Mass590.29
IUPAC Name7-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(25),18(22),19,23,27(31),28-undecaene
SMILESCn1nc2nc1-c1cc(ccn1)Oc1ccc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCC(F)C2(C)c1ccccc1
InChIInChI=1S/C34H35FN8O/c1-33(2)16-8-11-29(35)34(3,22-9-6-5-7-10-22)32-38-31(42(4)40-32)27-19-23(14-17-37-27)44-28-13-12-26-24(15-18-36-26)25(28)20-43-21-30(33)39-41-43/h5-7,9-10,12-15,17-19,21,29,36H,8,11,16,20H2,1-4H3
InChIKeyCECIJRWIAKXETC-UHFFFAOYSA-N
XLogP6.90
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 ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-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(25),18(22),19,23,27(31),28-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-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(25),18(22),19,23,27(31),28-undecaene?
The IUPAC name of 7-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(25),18(22),19,23,27(31),28-undecaene (CID 175989066) is 7-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(25),18(22),19,23,27(31),28-undecaene.
What is the SMILES notation for 7-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(25),18(22),19,23,27(31),28-undecaene?
The canonical SMILES for 7-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(25),18(22),19,23,27(31),28-undecaene is Cn1nc2nc1-c1cc(ccn1)Oc1ccc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCC(F)C2(C)c1ccccc1.
What is the InChIKey of 7-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(25),18(22),19,23,27(31),28-undecaene?
The InChIKey is CECIJRWIAKXETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O/c1-33(2)16-8-11-29(35)34(3,22-9-6-5-7-10-22)32-38-31(42(4)40-32)27-19-23(14-17-37-27)44-28-13-12-26-24(15-18-36-26)25(28)20-43-21-30(33)39-41-43/h5-7,9-10,12-15,17-19,21,29,36H,8,11,16,20H2,1-4H3.
What are the key properties of 7-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(25),18(22),19,23,27(31),28-undecaene?
7-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(25),18(22),19,23,27(31),28-undecaene has a molecular weight of 590.71 g/mol, XLogP of 6.90, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-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(25),18(22),19,23,27(31),28-undecaene is sourced from PubChem (CID 175989066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).