CID 101232938

C30H28BN6 — CID 101232938

IUPAC—
SMILESCC1=[N+]N([BH-](n2nc(-c3ccccc3)cc2C)n2nc(-c3ccccc3)cc2C)C(c2ccccc2)=C1
InChIInChI=1S/C30H28BN6/c1-22-19-30(27-17-11-6-12-18-27)37(32-22)31(35-23(2)20-28(33-35)25-13-7-4-8-14-25)36-24(3)21-29(34-36)26-15-9-5-10-16-26/h4-21,31H,1-3H3
InChIKeyUAEAFTALRNOVKL-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.21
Rot. Bonds6

About CID 101232938

CID 101232938 (PubChem CID 101232938) has the molecular formula C30H28BN6 and a molecular weight of 483.41 g/mol.

Molecular Properties

Compound NameCID 101232938
PubChem CID101232938
Molecular FormulaC30H28BN6
Molecular Weight483.41 g/mol
Exact Mass483.25
IUPAC Name—
SMILESCC1=[N+]N([BH-](n2nc(-c3ccccc3)cc2C)n2nc(-c3ccccc3)cc2C)C(c2ccccc2)=C1
InChIInChI=1S/C30H28BN6/c1-22-19-30(27-17-11-6-12-18-27)37(32-22)31(35-23(2)20-28(33-35)25-13-7-4-8-14-25)36-24(3)21-29(34-36)26-15-9-5-10-16-26/h4-21,31H,1-3H3
InChIKeyUAEAFTALRNOVKL-UHFFFAOYSA-N
XLogP5.21
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate
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bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);ytterbium(2+)
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1-methyl-3-phenyl-N-propan-2-ylpyrazol-5-amine
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CID 66014891
7-(2-methylphenyl)-2-phenylpyrazolo[1,5-a]pyridine
CID 51032012
7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 776256
nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)
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Frequently Asked Questions

What is the IUPAC name of CID 101232938?
The IUPAC name of CID 101232938 (CID 101232938) is not available.
What is the SMILES notation for CID 101232938?
The canonical SMILES for CID 101232938 is CC1=[N+]N([BH-](n2nc(-c3ccccc3)cc2C)n2nc(-c3ccccc3)cc2C)C(c2ccccc2)=C1.
What is the InChIKey of CID 101232938?
The InChIKey is UAEAFTALRNOVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BN6/c1-22-19-30(27-17-11-6-12-18-27)37(32-22)31(35-23(2)20-28(33-35)25-13-7-4-8-14-25)36-24(3)21-29(34-36)26-15-9-5-10-16-26/h4-21,31H,1-3H3.
What are the key properties of CID 101232938?
CID 101232938 has a molecular weight of 483.41 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101232938 is sourced from PubChem (CID 101232938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).