bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline

C61H49BF24N7Rh- — CID 139176015

IUPACbicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline
SMILESC1=CC2C=CC1C2.CCCCCC.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.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.[Rh]
InChIInChI=1S/C32H12BF24.C16H15N7.C7H8.C6H14.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;17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;1-2-7-4-3-6(1)5-7;1-3-5-6-4-2;/h1-12H;1-13H,17H2;1-4,6-7H,5H2;3-6H2,1-2H3;/q-1;;;;
InChIKeyLXMGGMIAJFBERB-UHFFFAOYSA-N
MW1449.78 g/mol
LogP17.16
Rot. Bonds11

About bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline

bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline (PubChem CID 139176015) has the molecular formula C61H49BF24N7Rh- and a molecular weight of 1449.78 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline
PubChem CID139176015
Molecular FormulaC61H49BF24N7Rh-
Molecular Weight1449.78 g/mol
Exact Mass1449.28
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline
SMILESC1=CC2C=CC1C2.CCCCCC.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.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.[Rh]
InChIInChI=1S/C32H12BF24.C16H15N7.C7H8.C6H14.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;17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;1-2-7-4-3-6(1)5-7;1-3-5-6-4-2;/h1-12H;1-13H,17H2;1-4,6-7H,5H2;3-6H2,1-2H3;/q-1;;;;
InChIKeyLXMGGMIAJFBERB-UHFFFAOYSA-N
XLogP17.16
TPSA79.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001449.78
LogP ≤ 517.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline with MolForge

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Related Compounds

(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
(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline
CID 139176014
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

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline (CID 139176015) is bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline is C1=CC2C=CC1C2.CCCCCC.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.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.[Rh].
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline?
The InChIKey is LXMGGMIAJFBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H15N7.C7H8.C6H14.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;17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;1-2-7-4-3-6(1)5-7;1-3-5-6-4-2;/h1-12H;1-13H,17H2;1-4,6-7H,5H2;3-6H2,1-2H3;/q-1;;;;.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline?
bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline has a molecular weight of 1449.78 g/mol, XLogP of 17.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-2,5-diene;hexane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 139176015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).