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

C48H47BN7Rh- — CID 139176014

IUPAC(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline
SMILESC1=C\CC/C=C\CC/1.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.[Rh].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C16H15N7.C8H12.Rh/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;/h1-20H;1-13H,17H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;
InChIKeyDYRXHJXRJRSAKN-KEUNEWJHSA-N
MW835.67 g/mol
LogP7.35
Rot. Bonds8

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

(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline (PubChem CID 139176014) has the molecular formula C48H47BN7Rh- and a molecular weight of 835.67 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline
PubChem CID139176014
Molecular FormulaC48H47BN7Rh-
Molecular Weight835.67 g/mol
Exact Mass835.30
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline
SMILESC1=C\CC/C=C\CC/1.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.[Rh].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C16H15N7.C8H12.Rh/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;/h1-20H;1-13H,17H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;
InChIKeyDYRXHJXRJRSAKN-KEUNEWJHSA-N
XLogP7.35
TPSA79.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.67
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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
4-[Tri(pyrazol-1-yl)methyl]aniline
CID 139090539
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
CID 140590993
CID 140590993
Copper(1+);bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole)
CID 5247499
bis((1Z,5Z)-cycloocta-1,5-diene);bis(1-(pyrazol-1-ylmethyl)-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide);bis(rhodium);bis(tetraphenylboranuide)
CID 139149879

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline (CID 139176014) is (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline is C1=C\CC/C=C\CC/1.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.[Rh].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline?
The InChIKey is DYRXHJXRJRSAKN-KEUNEWJHSA-N. The full InChI is InChI=1S/C24H20B.C16H15N7.C8H12.Rh/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;/h1-20H;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;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline?
(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline has a molecular weight of 835.67 g/mol, XLogP of 7.35, 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;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 139176014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).