8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene

C26H24F2N4 — CID 59645923

IUPAC8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene
SMILESCc1cn2nc1C(C)(C)c1cc(c(F)cc1F)-c1cccc(n1)C(C)(C)c1cccc-2n1
InChIInChI=1S/C26H24F2N4/c1-15-14-32-23-11-7-10-22(30-23)26(4,5)21-9-6-8-20(29-21)16-12-17(19(28)13-18(16)27)25(2,3)24(15)31-32/h6-14H,1-5H3
InChIKeyVNKNBSGLUOAIRI-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.88
Rot. Bonds

About 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene

8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene (PubChem CID 59645923) has the molecular formula C26H24F2N4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene.

Molecular Properties

Compound Name8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene
PubChem CID59645923
Molecular FormulaC26H24F2N4
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene
SMILESCc1cn2nc1C(C)(C)c1cc(c(F)cc1F)-c1cccc(n1)C(C)(C)c1cccc-2n1
InChIInChI=1S/C26H24F2N4/c1-15-14-32-23-11-7-10-22(30-23)26(4,5)21-9-6-8-20(29-21)16-12-17(19(28)13-18(16)27)25(2,3)24(15)31-32/h6-14H,1-5H3
InChIKeyVNKNBSGLUOAIRI-UHFFFAOYSA-N
XLogP5.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene?
The IUPAC name of 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene (CID 59645923) is 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene.
What is the SMILES notation for 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene?
The canonical SMILES for 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene is Cc1cn2nc1C(C)(C)c1cc(c(F)cc1F)-c1cccc(n1)C(C)(C)c1cccc-2n1.
What is the InChIKey of 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene?
The InChIKey is VNKNBSGLUOAIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4/c1-15-14-32-23-11-7-10-22(30-23)26(4,5)21-9-6-8-20(29-21)16-12-17(19(28)13-18(16)27)25(2,3)24(15)31-32/h6-14H,1-5H3.
What are the key properties of 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene?
8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene has a molecular weight of 430.50 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-difluoro-4,6,6,17,17-pentamethyl-2,22,23,25-tetrazapentacyclo[16.3.1.12,5.17,11.112,16]pentacosa-1(21),3,5(25),7,9,11(24),12(23),13,15,18(22),19-undecaene is sourced from PubChem (CID 59645923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).