CID 90742332

C27H34BN3O3S — CID 90742332

IUPAC—
SMILESCC.CCC.CS(=O)(=O)O.[B]N(C)c1ccc(/N=N/c2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C21H16BN3.C3H8.C2H6.CH4O3S/c1-25(22)21-13-12-20(18-8-4-5-9-19(18)21)24-23-17-11-10-15-6-2-3-7-16(15)14-17;1-3-2;1-2;1-5(2,3)4/h2-14H,1H3;3H2,1-2H3;1-2H3;1H3,(H,2,3,4)/b24-23+;;;
InChIKeyGRHCLPNREZLKEB-XQGDHJSGSA-N
MW491.47 g/mol
LogP7.87
Rot. Bonds3

About CID 90742332

CID 90742332 (PubChem CID 90742332) has the molecular formula C27H34BN3O3S and a molecular weight of 491.47 g/mol.

Molecular Properties

Compound NameCID 90742332
PubChem CID90742332
Molecular FormulaC27H34BN3O3S
Molecular Weight491.47 g/mol
Exact Mass491.24
IUPAC Name—
SMILESCC.CCC.CS(=O)(=O)O.[B]N(C)c1ccc(/N=N/c2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C21H16BN3.C3H8.C2H6.CH4O3S/c1-25(22)21-13-12-20(18-8-4-5-9-19(18)21)24-23-17-11-10-15-6-2-3-7-16(15)14-17;1-3-2;1-2;1-5(2,3)4/h2-14H,1H3;3H2,1-2H3;1-2H3;1H3,(H,2,3,4)/b24-23+;;;
InChIKeyGRHCLPNREZLKEB-XQGDHJSGSA-N
XLogP7.87
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90742332?
The IUPAC name of CID 90742332 (CID 90742332) is not available.
What is the SMILES notation for CID 90742332?
The canonical SMILES for CID 90742332 is CC.CCC.CS(=O)(=O)O.[B]N(C)c1ccc(/N=N/c2ccc3ccccc3c2)c2ccccc12.
What is the InChIKey of CID 90742332?
The InChIKey is GRHCLPNREZLKEB-XQGDHJSGSA-N. The full InChI is InChI=1S/C21H16BN3.C3H8.C2H6.CH4O3S/c1-25(22)21-13-12-20(18-8-4-5-9-19(18)21)24-23-17-11-10-15-6-2-3-7-16(15)14-17;1-3-2;1-2;1-5(2,3)4/h2-14H,1H3;3H2,1-2H3;1-2H3;1H3,(H,2,3,4)/b24-23+;;;.
What are the key properties of CID 90742332?
CID 90742332 has a molecular weight of 491.47 g/mol, XLogP of 7.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90742332 is sourced from PubChem (CID 90742332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).