6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene

C37H11F15N4 — CID 136676943

IUPAC6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
SMILESFc1c(F)c(F)c(/C2=c3\cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=NC=C(C3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C3\C=CC2=N3)c(F)c1F
InChIInChI=1S/C37H11F15N4/c38-23-20(24(39)30(45)35(50)29(23)44)17-9-7-16(53-8-9)19(22-27(42)33(48)37(52)34(49)28(22)43)15-6-5-14(56-15)18(21-25(40)31(46)36(51)32(47)26(21)41)13-4-2-11(55-13)10-1-3-12(17)54-10/h1-6,8,54,56H,7H2/b11-10-,17-9-,17-12+,18-13+,18-14+,19-15+,19-16-
InChIKeyFXIHIPGQGANJFO-SUYFKWLJSA-N
MW796.49 g/mol
LogP6.59
Rot. Bonds3

About 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene

6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene (PubChem CID 136676943) has the molecular formula C37H11F15N4 and a molecular weight of 796.49 g/mol. Its IUPAC name is 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene.

Molecular Properties

Compound Name6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
PubChem CID136676943
Molecular FormulaC37H11F15N4
Molecular Weight796.49 g/mol
Exact Mass796.07
IUPAC Name6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
SMILESFc1c(F)c(F)c(/C2=c3\cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=NC=C(C3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C3\C=CC2=N3)c(F)c1F
InChIInChI=1S/C37H11F15N4/c38-23-20(24(39)30(45)35(50)29(23)44)17-9-7-16(53-8-9)19(22-27(42)33(48)37(52)34(49)28(22)43)15-6-5-14(56-15)18(21-25(40)31(46)36(51)32(47)26(21)41)13-4-2-11(55-13)10-1-3-12(17)54-10/h1-6,8,54,56H,7H2/b11-10-,17-9-,17-12+,18-13+,18-14+,19-15+,19-16-
InChIKeyFXIHIPGQGANJFO-SUYFKWLJSA-N
XLogP6.59
TPSA56.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.49
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene?
The IUPAC name of 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene (CID 136676943) is 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene.
What is the SMILES notation for 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene?
The canonical SMILES for 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene is Fc1c(F)c(F)c(/C2=c3\cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=NC=C(C3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C3\C=CC2=N3)c(F)c1F.
What is the InChIKey of 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene?
The InChIKey is FXIHIPGQGANJFO-SUYFKWLJSA-N. The full InChI is InChI=1S/C37H11F15N4/c38-23-20(24(39)30(45)35(50)29(23)44)17-9-7-16(53-8-9)19(22-27(42)33(48)37(52)34(49)28(22)43)15-6-5-14(56-15)18(21-25(40)31(46)36(51)32(47)26(21)41)13-4-2-11(55-13)10-1-3-12(17)54-10/h1-6,8,54,56H,7H2/b11-10-,17-9-,17-12+,18-13+,18-14+,19-15+,19-16-.
What are the key properties of 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene?
6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene has a molecular weight of 796.49 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene is sourced from PubChem (CID 136676943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).