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

C47H32BF24N4Rh- — CID 139148999

IUPAC(1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;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].c1cnn(Cn2cccn2)c1
InChIInChI=1S/C32H12BF24.C8H12.C7H8N4.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;1-2-4-6-8-7-5-3-1;1-3-8-10(5-1)7-11-6-2-4-9-11;/h1-12H;1-2,7-8H,3-6H2;1-6H,7H2;/q-1;;;/b;2-1-,8-7-;;
InChIKeyGZNLIPRHQPKKBG-ONEVTFJLSA-N
MW1222.47 g/mol
LogP14.47
Rot. Bonds6

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

(1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139148999) has the molecular formula C47H32BF24N4Rh- and a molecular weight of 1222.47 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139148999
Molecular FormulaC47H32BF24N4Rh-
Molecular Weight1222.47 g/mol
Exact Mass1222.14
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;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].c1cnn(Cn2cccn2)c1
InChIInChI=1S/C32H12BF24.C8H12.C7H8N4.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;1-2-4-6-8-7-5-3-1;1-3-8-10(5-1)7-11-6-2-4-9-11;/h1-12H;1-2,7-8H,3-6H2;1-6H,7H2;/q-1;;;/b;2-1-,8-7-;;
InChIKeyGZNLIPRHQPKKBG-ONEVTFJLSA-N
XLogP14.47
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.47
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139106033
bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139148998
(1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139157243
(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
bis((1Z,5Z)-cycloocta-1,5-diene);bis(rhodium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);1-[1,6,6-tri(pyrazol-1-yl)hexyl]pyrazole
CID 139109177
bis((1Z,5Z)-cycloocta-1,5-diene);bis(dichloromethane);1-[[4-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;bis(rhodium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139157244

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139148999) is (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;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].c1cnn(Cn2cccn2)c1.
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is GZNLIPRHQPKKBG-ONEVTFJLSA-N. The full InChI is InChI=1S/C32H12BF24.C8H12.C7H8N4.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;1-2-4-6-8-7-5-3-1;1-3-8-10(5-1)7-11-6-2-4-9-11;/h1-12H;1-2,7-8H,3-6H2;1-6H,7H2;/q-1;;;/b;2-1-,8-7-;;.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1222.47 g/mol, XLogP of 14.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139148999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).