CID 119078061

C28H52BN2P2 — CID 119078061

IUPAC—
SMILESCC(C)(C)P(CCCN1[B]N(CCCP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C
InChIInChI=1S/C28H52BN2P2/c1-25(2,3)32(26(4,5)6)21-15-19-30-23-17-13-14-18-24(23)31(29-30)20-16-22-33(27(7,8)9)28(10,11)12/h13-14,17-18H,15-16,19-22H2,1-12H3
InChIKeyWZKBTDFPWNQNRB-UHFFFAOYSA-N
MW489.50 g/mol
LogP8.79
Rot. Bonds8

About CID 119078061

CID 119078061 (PubChem CID 119078061) has the molecular formula C28H52BN2P2 and a molecular weight of 489.50 g/mol.

Molecular Properties

Compound NameCID 119078061
PubChem CID119078061
Molecular FormulaC28H52BN2P2
Molecular Weight489.50 g/mol
Exact Mass489.37
IUPAC Name—
SMILESCC(C)(C)P(CCCN1[B]N(CCCP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C
InChIInChI=1S/C28H52BN2P2/c1-25(2,3)32(26(4,5)6)21-15-19-30-23-17-13-14-18-24(23)31(29-30)20-16-22-33(27(7,8)9)28(10,11)12/h13-14,17-18H,15-16,19-22H2,1-12H3
InChIKeyWZKBTDFPWNQNRB-UHFFFAOYSA-N
XLogP8.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 119078061?
The IUPAC name of CID 119078061 (CID 119078061) is not available.
What is the SMILES notation for CID 119078061?
The canonical SMILES for CID 119078061 is CC(C)(C)P(CCCN1[B]N(CCCP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.
What is the InChIKey of CID 119078061?
The InChIKey is WZKBTDFPWNQNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52BN2P2/c1-25(2,3)32(26(4,5)6)21-15-19-30-23-17-13-14-18-24(23)31(29-30)20-16-22-33(27(7,8)9)28(10,11)12/h13-14,17-18H,15-16,19-22H2,1-12H3.
What are the key properties of CID 119078061?
CID 119078061 has a molecular weight of 489.50 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119078061 is sourced from PubChem (CID 119078061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).