6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene

About 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene

6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene (PubChem CID 136916270) 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)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name	6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
PubChem CID	136916270
Molecular Formula	C37H11F15N4
Molecular Weight	796.49 g/mol
Exact Mass	796.07
IUPAC Name	6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
SMILES	Fc1c(F)c(F)c(/C2=c3\cc/c([nH]3)=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3\C/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=N3)c(F)c1F
InChI	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)15-4-2-11(55-15)10-1-3-13(54-10)18(14-6-5-12(17)56-14)21-25(40)31(46)36(51)32(47)26(21)41/h1-6,8,54,56H,7H2/b11-10-,17-9-,17-12+,18-13+,18-14+,19-15+,19-16-
InChIKey	WJEMFTGARKMBMS-SUYFKWLJSA-N
XLogP	8.50
TPSA	56.30 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.49
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?

The IUPAC name of 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene (CID 136916270) is 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene.

What is the SMILES notation for 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?

The canonical SMILES for 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene is Fc1c(F)c(F)c(/C2=c3\cc/c([nH]3)=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3\C/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=N3)c(F)c1F.

What is the InChIKey of 6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?

The InChIKey is WJEMFTGARKMBMS-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)15-4-2-11(55-15)10-1-3-13(54-10)18(14-6-5-12(17)56-14)21-25(40)31(46)36(51)32(47)26(21)41/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)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?

6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene has a molecular weight of 796.49 g/mol, XLogP of 8.50, 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)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 136916270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).