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)

C102H70B2Cl4F48N8Rh2-2 — CID 139157244

About 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)

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) (PubChem CID 139157244) has the molecular formula C102H70B2Cl4F48N8Rh2-2 and a molecular weight of 2688.89 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 139157244
• Molecular Formula: C102H70B2Cl4F48N8Rh2-2
• Molecular Weight: 2688.89 g/mol
• Exact Mass: 2686.20
• IUPAC Name: 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)
• SMILES: C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.ClCCl.ClCCl.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.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].[Rh].c1cnn(C(c2ccc(C(n3cccn3)n3cccn3)cc2)n2cccn2)c1
• InChI: InChI=1S/2C32H12BF24.C20H18N8.2C8H12.2CH2Cl2.2Rh/c2*34-25(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;1-9-21-25(13-1)19(26-14-2-10-22-26)17-5-7-18(8-6-17)20(27-15-3-11-23-27)28-16-4-12-24-28;2*1-2-4-6-8-7-5-3-1;2*2-1-3;;/h2*1-12H;1-16,19-20H;2*1-2,7-8H,3-6H2;2*1H2;;/q2*-1;;;;;;;/b;;;2*2-1-,8-7-
• InChIKey: WXYVNEPGLPUQIA-MOAUYURBSA-N
• XLogP: 33.28
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2688.89
LogP ≤ 5	33.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.ClCCl.ClCCl.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.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].[Rh].c1cnn(C(c2ccc(C(n3cccn3)n3cccn3)cc2)n2cccn2)c1.

What is the InChIKey of 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)?

The InChIKey is WXYVNEPGLPUQIA-MOAUYURBSA-N. The full InChI is InChI=1S/2C32H12BF24.C20H18N8.2C8H12.2CH2Cl2.2Rh/c2*34-25(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;1-9-21-25(13-1)19(26-14-2-10-22-26)17-5-7-18(8-6-17)20(27-15-3-11-23-27)28-16-4-12-24-28;2*1-2-4-6-8-7-5-3-1;2*2-1-3;;/h2*1-12H;1-16,19-20H;2*1-2,7-8H,3-6H2;2*1H2;;/q2*-1;;;;;;;/b;;;2*2-1-,8-7-;;;;.

What are the key properties of 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)?

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) has a molecular weight of 2688.89 g/mol, XLogP of 33.28, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 139157244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).