CID 139121734

C48H88B2N4P4 — CID 139121734

IUPAC—
SMILESCC(C)(C)P(CN1[B]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.CC(C)(C)P(CN1[B]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C
InChIInChI=1S/2C24H44BN2P2/c2*1-21(2,3)28(22(4,5)6)17-26-19-15-13-14-16-20(19)27(25-26)18-29(23(7,8)9)24(10,11)12/h2*13-16H,17-18H2,1-12H3
InChIKeyMYEBLKVUJNPMPG-UHFFFAOYSA-N
MW866.78 g/mol
LogP15.84
Rot. Bonds8

About CID 139121734

CID 139121734 (PubChem CID 139121734) has the molecular formula C48H88B2N4P4 and a molecular weight of 866.78 g/mol.

Molecular Properties

Compound NameCID 139121734
PubChem CID139121734
Molecular FormulaC48H88B2N4P4
Molecular Weight866.78 g/mol
Exact Mass866.61
IUPAC Name—
SMILESCC(C)(C)P(CN1[B]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.CC(C)(C)P(CN1[B]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C
InChIInChI=1S/2C24H44BN2P2/c2*1-21(2,3)28(22(4,5)6)17-26-19-15-13-14-16-20(19)27(25-26)18-29(23(7,8)9)24(10,11)12/h2*13-16H,17-18H2,1-12H3
InChIKeyMYEBLKVUJNPMPG-UHFFFAOYSA-N
XLogP15.84
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.78
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane
CID 101470728
2-(1,3-Diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole
CID 102017245
[3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane
CID 102295598
CID 119078061
CID 119078061
CID 119079267
CID 119079267
[3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane
CID 122226947
CID 122408835
CID 122408835
CID 139104050
CID 139104050
ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane
CID 139111762
CID 139112856
CID 139112856
2-[4-(1,3-Diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole
CID 139149094
2-(1,3-Dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole
CID 139157786

Frequently Asked Questions

What is the IUPAC name of CID 139121734?
The IUPAC name of CID 139121734 (CID 139121734) is not available.
What is the SMILES notation for CID 139121734?
The canonical SMILES for CID 139121734 is CC(C)(C)P(CN1[B]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.CC(C)(C)P(CN1[B]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.
What is the InChIKey of CID 139121734?
The InChIKey is MYEBLKVUJNPMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H44BN2P2/c2*1-21(2,3)28(22(4,5)6)17-26-19-15-13-14-16-20(19)27(25-26)18-29(23(7,8)9)24(10,11)12/h2*13-16H,17-18H2,1-12H3.
What are the key properties of CID 139121734?
CID 139121734 has a molecular weight of 866.78 g/mol, XLogP of 15.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139121734 is sourced from PubChem (CID 139121734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).