1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C53H37BF24N5Rh- — CID 139106033

IUPAC1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Rh].c1ccc(Cn2cc(Cn3cccn3)nn2)cc1
InChIInChI=1S/C32H12BF24.C13H13N5.C8H12.Rh/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17;1-2-4-6-8-7-5-3-1;/h1-12H;1-8,11H,9-10H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;
InChIKeyREECAEBGMROUHQ-KEUNEWJHSA-N
MW1313.58 g/mol
LogP15.46
Rot. Bonds8

About 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139106033) has the molecular formula C53H37BF24N5Rh- and a molecular weight of 1313.58 g/mol. Its IUPAC name is 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139106033
Molecular FormulaC53H37BF24N5Rh-
Molecular Weight1313.58 g/mol
Exact Mass1313.18
IUPAC Name1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Rh].c1ccc(Cn2cc(Cn3cccn3)nn2)cc1
InChIInChI=1S/C32H12BF24.C13H13N5.C8H12.Rh/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17;1-2-4-6-8-7-5-3-1;/h1-12H;1-8,11H,9-10H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;
InChIKeyREECAEBGMROUHQ-KEUNEWJHSA-N
XLogP15.46
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.58
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139148999
(1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139157245
(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline
CID 139176013
1-[4-(Pyrazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-[4-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 161790511
1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide
CID 139106032
1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetraphenylboranuide
CID 139106034

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139106033) is 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1=C\CC/C=C\CC/1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Rh].c1ccc(Cn2cc(Cn3cccn3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is REECAEBGMROUHQ-KEUNEWJHSA-N. The full InChI is InChI=1S/C32H12BF24.C13H13N5.C8H12.Rh/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17;1-2-4-6-8-7-5-3-1;/h1-12H;1-8,11H,9-10H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;.
What are the key properties of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1313.58 g/mol, XLogP of 15.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139106033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).