CID 16726510

C45H54BF4P2Rh- — CID 16726510

IUPAC—
SMILESC[C@H](C[C@@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH]CC[CH][CH]CC1.[Rh]
InChIInChI=1S/C29H30P2.2C8H12.BF4.Rh/c1-24(30(26-15-7-3-8-16-26)27-17-9-4-10-18-27)23-25(2)31(28-19-11-5-12-20-28)29-21-13-6-14-22-29;2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-22,24-25H,23H2,1-2H3;2*1-2,7-8H,3-6H2;;/q;;;-1;/t24-,25-;;;;/m1..../s1
InChIKeyJXFPYDJQFDNCCP-RVLGAGCASA-N
MW846.58 g/mol
LogP12.47
Rot. Bonds8

About CID 16726510

CID 16726510 (PubChem CID 16726510) has the molecular formula C45H54BF4P2Rh- and a molecular weight of 846.58 g/mol.

Molecular Properties

Compound NameCID 16726510
PubChem CID16726510
Molecular FormulaC45H54BF4P2Rh-
Molecular Weight846.58 g/mol
Exact Mass846.28
IUPAC Name—
SMILESC[C@H](C[C@@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH]CC[CH][CH]CC1.[Rh]
InChIInChI=1S/C29H30P2.2C8H12.BF4.Rh/c1-24(30(26-15-7-3-8-16-26)27-17-9-4-10-18-27)23-25(2)31(28-19-11-5-12-20-28)29-21-13-6-14-22-29;2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-22,24-25H,23H2,1-2H3;2*1-2,7-8H,3-6H2;;/q;;;-1;/t24-,25-;;;;/m1..../s1
InChIKeyJXFPYDJQFDNCCP-RVLGAGCASA-N
XLogP12.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.58
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 16726510?
The IUPAC name of CID 16726510 (CID 16726510) is not available.
What is the SMILES notation for CID 16726510?
The canonical SMILES for CID 16726510 is C[C@H](C[C@@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH]CC[CH][CH]CC1.[Rh].
What is the InChIKey of CID 16726510?
The InChIKey is JXFPYDJQFDNCCP-RVLGAGCASA-N. The full InChI is InChI=1S/C29H30P2.2C8H12.BF4.Rh/c1-24(30(26-15-7-3-8-16-26)27-17-9-4-10-18-27)23-25(2)31(28-19-11-5-12-20-28)29-21-13-6-14-22-29;2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-22,24-25H,23H2,1-2H3;2*1-2,7-8H,3-6H2;;/q;;;-1;/t24-,25-;;;;/m1..../s1.
What are the key properties of CID 16726510?
CID 16726510 has a molecular weight of 846.58 g/mol, XLogP of 12.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16726510 is sourced from PubChem (CID 16726510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).