tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium)

C69H78B3N12Rh3-3 — CID 139173184

About tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium)

tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium) (PubChem CID 139173184) has the molecular formula C69H78B3N12Rh3-3 and a molecular weight of 1416.62 g/mol. Its IUPAC name is tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium).

Molecular Properties

• Compound Name: tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium)
• PubChem CID: 139173184
• Molecular Formula: C69H78B3N12Rh3-3
• Molecular Weight: 1416.62 g/mol
• Exact Mass: 1416.39
• IUPAC Name: tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium)
• SMILES: C1=C\CC/C=C/CC/1.C1=C\CC/C=C/CC/1.C1=C\CC/C=C/CC/1.C[BH-](n1ccc2cccnc21)n1ccc2cccnc21.C[BH-](n1ccc2cccnc21)n1ccc2cccnc21.C[BH-](n1ccc2cccnc21)n1ccc2cccnc21.[Rh].[Rh].[Rh]
• InChI: InChI=1S/3C15H14BN4.3C8H12.3Rh/c3*1-16(19-10-6-12-4-2-8-17-14(12)19)20-11-7-13-5-3-9-18-15(13)20;3*1-2-4-6-8-7-5-3-1;;;/h3*2-11,16H,1H3;3*1-2,7-8H,3-6H2;;;/q3*-1;;;;;;/b;;;3*2-1-,8-7+
• InChIKey: YVMGMYWNESJLNH-MZSGQIIJSA-N
• XLogP: 15.91
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.62
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium)?

The IUPAC name of tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium) (CID 139173184) is tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium).

What is the SMILES notation for tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium)?

The canonical SMILES for tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium) is C1=C\CC/C=C/CC/1.C1=C\CC/C=C/CC/1.C1=C\CC/C=C/CC/1.C[BH-](n1ccc2cccnc21)n1ccc2cccnc21.C[BH-](n1ccc2cccnc21)n1ccc2cccnc21.C[BH-](n1ccc2cccnc21)n1ccc2cccnc21.[Rh].[Rh].[Rh].

What is the InChIKey of tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium)?

The InChIKey is YVMGMYWNESJLNH-MZSGQIIJSA-N. The full InChI is InChI=1S/3C15H14BN4.3C8H12.3Rh/c3*1-16(19-10-6-12-4-2-8-17-14(12)19)20-11-7-13-5-3-9-18-15(13)20;3*1-2-4-6-8-7-5-3-1;;;/h3*2-11,16H,1H3;3*1-2,7-8H,3-6H2;;;/q3*-1;;;;;;/b;;;3*2-1-,8-7+;;;.

What are the key properties of tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium)?

tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium) has a molecular weight of 1416.62 g/mol, XLogP of 15.91, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris((1Z,5Z)-cycloocta-1,5-diene);tris(methyl-bis(pyrrolo[2,3-b]pyridin-1-yl)boranuide);tris(rhodium) is sourced from PubChem (CID 139173184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).