CID 159916360

C50H56B2P4+2 — CID 159916360

IUPAC—
SMILESC[C@H](C[C@H]1CCC[P@@]1c1ccccc1)P(c1ccccc1)c1ccccc1.[B][P+]1(c2ccccc2)CCC[C@@H]1C[C@@H](C)[P+]([B])(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28B2P2.C25H28P2/c1-21(20-25-18-11-19-28(25,26)22-12-5-2-6-13-22)29(27,23-14-7-3-8-15-23)24-16-9-4-10-17-24;1-21(20-25-18-11-19-26(25)22-12-5-2-6-13-22)27(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,21,25H,11,18-20H2,1H3;2-10,12-17,21,25H,11,18-20H2,1H3/q+2;/t21-,25-,28?;21-,25-,26+/m11/s1
InChIKeyVDOMHVNDFDTEOV-VWDGAWJWSA-N
MW802.52 g/mol
LogP10.97
Rot. Bonds12

About CID 159916360

CID 159916360 (PubChem CID 159916360) has the molecular formula C50H56B2P4+2 and a molecular weight of 802.52 g/mol.

Molecular Properties

Compound NameCID 159916360
PubChem CID159916360
Molecular FormulaC50H56B2P4+2
Molecular Weight802.52 g/mol
Exact Mass802.35
IUPAC Name—
SMILESC[C@H](C[C@H]1CCC[P@@]1c1ccccc1)P(c1ccccc1)c1ccccc1.[B][P+]1(c2ccccc2)CCC[C@@H]1C[C@@H](C)[P+]([B])(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28B2P2.C25H28P2/c1-21(20-25-18-11-19-28(25,26)22-12-5-2-6-13-22)29(27,23-14-7-3-8-15-23)24-16-9-4-10-17-24;1-21(20-25-18-11-19-26(25)22-12-5-2-6-13-22)27(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,21,25H,11,18-20H2,1H3;2-10,12-17,21,25H,11,18-20H2,1H3/q+2;/t21-,25-,28?;21-,25-,26+/m11/s1
InChIKeyVDOMHVNDFDTEOV-VWDGAWJWSA-N
XLogP10.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.52
LogP ≤ 510.97
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 159916360?
The IUPAC name of CID 159916360 (CID 159916360) is not available.
What is the SMILES notation for CID 159916360?
The canonical SMILES for CID 159916360 is C[C@H](C[C@H]1CCC[P@@]1c1ccccc1)P(c1ccccc1)c1ccccc1.[B][P+]1(c2ccccc2)CCC[C@@H]1C[C@@H](C)[P+]([B])(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 159916360?
The InChIKey is VDOMHVNDFDTEOV-VWDGAWJWSA-N. The full InChI is InChI=1S/C25H28B2P2.C25H28P2/c1-21(20-25-18-11-19-28(25,26)22-12-5-2-6-13-22)29(27,23-14-7-3-8-15-23)24-16-9-4-10-17-24;1-21(20-25-18-11-19-26(25)22-12-5-2-6-13-22)27(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,21,25H,11,18-20H2,1H3;2-10,12-17,21,25H,11,18-20H2,1H3/q+2;/t21-,25-,28?;21-,25-,26+/m11/s1.
What are the key properties of CID 159916360?
CID 159916360 has a molecular weight of 802.52 g/mol, XLogP of 10.97, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159916360 is sourced from PubChem (CID 159916360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).