CID 50911030

C31H40BN2S — CID 50911030

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1[B]c1ccsc1
InChIInChI=1S/C31H40BN2S/c1-20(2)25-11-9-12-26(21(3)4)29(25)33-16-17-34(31(33)32-24-15-18-35-19-24)30-27(22(5)6)13-10-14-28(30)23(7)8/h9-23,31H,1-8H3
InChIKeyFFJHHILXOKSFKM-UHFFFAOYSA-N
MW483.55 g/mol
LogP8.35
Rot. Bonds8

About CID 50911030

CID 50911030 (PubChem CID 50911030) has the molecular formula C31H40BN2S and a molecular weight of 483.55 g/mol.

Molecular Properties

Compound NameCID 50911030
PubChem CID50911030
Molecular FormulaC31H40BN2S
Molecular Weight483.55 g/mol
Exact Mass483.30
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1[B]c1ccsc1
InChIInChI=1S/C31H40BN2S/c1-20(2)25-11-9-12-26(21(3)4)29(25)33-16-17-34(31(33)32-24-15-18-35-19-24)30-27(22(5)6)13-10-14-28(30)23(7)8/h9-23,31H,1-8H3
InChIKeyFFJHHILXOKSFKM-UHFFFAOYSA-N
XLogP8.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 50911030?
The IUPAC name of CID 50911030 (CID 50911030) is not available.
What is the SMILES notation for CID 50911030?
The canonical SMILES for CID 50911030 is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1[B]c1ccsc1.
What is the InChIKey of CID 50911030?
The InChIKey is FFJHHILXOKSFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BN2S/c1-20(2)25-11-9-12-26(21(3)4)29(25)33-16-17-34(31(33)32-24-15-18-35-19-24)30-27(22(5)6)13-10-14-28(30)23(7)8/h9-23,31H,1-8H3.
What are the key properties of CID 50911030?
CID 50911030 has a molecular weight of 483.55 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50911030 is sourced from PubChem (CID 50911030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).