CID 20702785

C36H18BN6O9S3+2 — CID 20702785

IUPAC—
SMILESO=S(O)Oc1ccc2cc3c(cc2c1)/C1=N/C2=[N+]4[B][N+]5=C(N=C4c4cc6ccc(S(=O)(=O)O)cc6cc42)c2cc4cc(S(=O)(=O)O)ccc4cc2/C5=N/C3=N1
InChIInChI=1S/C36H18BN6O9S3/c44-53(45)52-22-4-1-16-10-25-26(13-19(16)7-22)32-38-31(25)39-33-27-11-17-2-5-24(55(49,50)51)9-21(17)15-30(27)36-41-35-28-12-18-3-6-23(54(46,47)48)8-20(18)14-29(28)34(40-32)43(35)37-42(33)36/h1-15H,(H,44,45)(H,46,47,48)(H,49,50,51)/q+2
InChIKeySARCHOPAFJGQQO-UHFFFAOYSA-N
MW785.59 g/mol
LogP3.66
Rot. Bonds4

About CID 20702785

CID 20702785 (PubChem CID 20702785) has the molecular formula C36H18BN6O9S3+2 and a molecular weight of 785.59 g/mol.

Molecular Properties

Compound NameCID 20702785
PubChem CID20702785
Molecular FormulaC36H18BN6O9S3+2
Molecular Weight785.59 g/mol
Exact Mass785.04
IUPAC Name—
SMILESO=S(O)Oc1ccc2cc3c(cc2c1)/C1=N/C2=[N+]4[B][N+]5=C(N=C4c4cc6ccc(S(=O)(=O)O)cc6cc42)c2cc4cc(S(=O)(=O)O)ccc4cc2/C5=N/C3=N1
InChIInChI=1S/C36H18BN6O9S3/c44-53(45)52-22-4-1-16-10-25-26(13-19(16)7-22)32-38-31(25)39-33-27-11-17-2-5-24(55(49,50)51)9-21(17)15-30(27)36-41-35-28-12-18-3-6-23(54(46,47)48)8-20(18)14-29(28)34(40-32)43(35)37-42(33)36/h1-15H,(H,44,45)(H,46,47,48)(H,49,50,51)/q+2
InChIKeySARCHOPAFJGQQO-UHFFFAOYSA-N
XLogP3.66
TPSA210.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.59
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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 20702785?
The IUPAC name of CID 20702785 (CID 20702785) is not available.
What is the SMILES notation for CID 20702785?
The canonical SMILES for CID 20702785 is O=S(O)Oc1ccc2cc3c(cc2c1)/C1=N/C2=[N+]4[B][N+]5=C(N=C4c4cc6ccc(S(=O)(=O)O)cc6cc42)c2cc4cc(S(=O)(=O)O)ccc4cc2/C5=N/C3=N1.
What is the InChIKey of CID 20702785?
The InChIKey is SARCHOPAFJGQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18BN6O9S3/c44-53(45)52-22-4-1-16-10-25-26(13-19(16)7-22)32-38-31(25)39-33-27-11-17-2-5-24(55(49,50)51)9-21(17)15-30(27)36-41-35-28-12-18-3-6-23(54(46,47)48)8-20(18)14-29(28)34(40-32)43(35)37-42(33)36/h1-15H,(H,44,45)(H,46,47,48)(H,49,50,51)/q+2.
What are the key properties of CID 20702785?
CID 20702785 has a molecular weight of 785.59 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20702785 is sourced from PubChem (CID 20702785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).