(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline

C56H39BF24N7Rh- — CID 139176013

About (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline

(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline (PubChem CID 139176013) has the molecular formula C56H39BF24N7Rh- and a molecular weight of 1379.65 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline.

Molecular Properties

• Compound Name: (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline
• PubChem CID: 139176013
• Molecular Formula: C56H39BF24N7Rh-
• Molecular Weight: 1379.65 g/mol
• Exact Mass: 1379.20
• IUPAC Name: (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline
• SMILES: 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.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.[Rh]
• InChI: InChI=1S/C32H12BF24.C16H15N7.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;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;1-2-4-6-8-7-5-3-1;/h1-12H;1-13H,17H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-
• InChIKey: QGFNOXCLYZIKFD-KEUNEWJHSA-N
• XLogP: 15.50
• TPSA: 79.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1379.65
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline?

The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline (CID 139176013) is (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline.

What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline?

The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline 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.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.[Rh].

What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline?

The InChIKey is QGFNOXCLYZIKFD-KEUNEWJHSA-N. The full InChI is InChI=1S/C32H12BF24.C16H15N7.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;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;1-2-4-6-8-7-5-3-1;/h1-12H;1-13H,17H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;.

What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline?

(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline has a molecular weight of 1379.65 g/mol, XLogP of 15.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 139176013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).