CID 139046347

C55H35BF2N2 — CID 139046347

IUPAC—
SMILESF[B-]1(F)n2c(cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)c32)[C+](c2ccccc2)c2cc3c(-c4ccccc4)c(-c4ccccc4)c4ccccc4c3n21
InChIInChI=1S/C55H35BF2N2/c57-56(58)59-48(35-46-51(38-24-10-3-11-25-38)49(36-20-6-1-7-21-36)43-32-18-19-33-44(43)54(46)59)52(39-26-12-4-13-27-39)47-34-45-41-30-16-17-31-42(41)50(37-22-8-2-9-23-37)53(55(45)60(47)56)40-28-14-5-15-29-40/h1-35H
InChIKeyLAGBWAWHQSIIJT-UHFFFAOYSA-N
MW772.71 g/mol
LogP14.67
Rot. Bonds5

About CID 139046347

CID 139046347 (PubChem CID 139046347) has the molecular formula C55H35BF2N2 and a molecular weight of 772.71 g/mol.

Molecular Properties

Compound NameCID 139046347
PubChem CID139046347
Molecular FormulaC55H35BF2N2
Molecular Weight772.71 g/mol
Exact Mass772.29
IUPAC Name—
SMILESF[B-]1(F)n2c(cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)c32)[C+](c2ccccc2)c2cc3c(-c4ccccc4)c(-c4ccccc4)c4ccccc4c3n21
InChIInChI=1S/C55H35BF2N2/c57-56(58)59-48(35-46-51(38-24-10-3-11-25-38)49(36-20-6-1-7-21-36)43-32-18-19-33-44(43)54(46)59)52(39-26-12-4-13-27-39)47-34-45-41-30-16-17-31-42(41)50(37-22-8-2-9-23-37)53(55(45)60(47)56)40-28-14-5-15-29-40/h1-35H
InChIKeyLAGBWAWHQSIIJT-UHFFFAOYSA-N
XLogP14.67
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.71
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139046347?
The IUPAC name of CID 139046347 (CID 139046347) is not available.
What is the SMILES notation for CID 139046347?
The canonical SMILES for CID 139046347 is F[B-]1(F)n2c(cc3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)c32)[C+](c2ccccc2)c2cc3c(-c4ccccc4)c(-c4ccccc4)c4ccccc4c3n21.
What is the InChIKey of CID 139046347?
The InChIKey is LAGBWAWHQSIIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35BF2N2/c57-56(58)59-48(35-46-51(38-24-10-3-11-25-38)49(36-20-6-1-7-21-36)43-32-18-19-33-44(43)54(46)59)52(39-26-12-4-13-27-39)47-34-45-41-30-16-17-31-42(41)50(37-22-8-2-9-23-37)53(55(45)60(47)56)40-28-14-5-15-29-40/h1-35H.
What are the key properties of CID 139046347?
CID 139046347 has a molecular weight of 772.71 g/mol, XLogP of 14.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139046347 is sourced from PubChem (CID 139046347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).