CID 135497896

C39H19GaN8Na3O12S3-2 — CID 135497896

IUPAC—

SMILESO.O=C(O)c1ccc(-c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(S(=O)(=O)[O-])cc52)-c2ccc(S(=O)(=O)[O-])cc2-4)c2ccc(S(=O)(=O)[O-])cc32)cc1.[Ga].[Na+].[Na+].[Na+]

InChIInChI=1S/C39H21N8O11S3.Ga.3Na.H2O/c48-39(49)18-3-1-17(2-4-18)19-5-9-23-27(13-19)35-40-31(23)42-36-29-15-21(60(53,54)55)7-11-25(29)33(44-36)46-38-30-16-22(61(56,57)58)8-12-26(30)34(47-38)45-37-28-14-20(59(50,51)52)6-10-24(28)32(41-35)43-37;;;;;/h1-16H,(H5-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);;;;;1H2/q-1;;3*+1;/p-4

InChIKeyYDJWCSGWUJKFIN-UHFFFAOYSA-J

MW1026.52 g/mol

LogP-5.99

Rot. Bonds5

About CID 135497896

CID 135497896 (PubChem CID 135497896) has the molecular formula C39H19GaN8Na3O12S3-2 and a molecular weight of 1026.52 g/mol.

Molecular Properties

Compound Name	CID 135497896
PubChem CID	135497896
Molecular Formula	C39H19GaN8Na3O12S3-2
Molecular Weight	1026.52 g/mol
Exact Mass	1024.92
IUPAC Name	—
SMILES	O.O=C(O)c1ccc(-c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(S(=O)(=O)[O-])cc52)-c2ccc(S(=O)(=O)[O-])cc2-4)c2ccc(S(=O)(=O)[O-])cc32)cc1.[Ga].[Na+].[Na+].[Na+]
InChI	InChI=1S/C39H21N8O11S3.Ga.3Na.H2O/c48-39(49)18-3-1-17(2-4-18)19-5-9-23-27(13-19)35-40-31(23)42-36-29-15-21(60(53,54)55)7-11-25(29)33(44-36)46-38-30-16-22(61(56,57)58)8-12-26(30)34(47-38)45-37-28-14-20(59(50,51)52)6-10-24(28)32(41-35)43-37;;;;;/h1-16H,(H5-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);;;;;1H2/q-1;;3*+1;/p-4
InChIKey	YDJWCSGWUJKFIN-UHFFFAOYSA-J
XLogP	-5.99
TPSA	345.94 Å²
H-Bond Donors	1
H-Bond Acceptors	16
Rotatable Bonds	5
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.52
LogP ≤ 5	-5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 135497896?

The IUPAC name of CID 135497896 (CID 135497896) is not available.

What is the SMILES notation for CID 135497896?

The canonical SMILES for CID 135497896 is O.O=C(O)c1ccc(-c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(S(=O)(=O)[O-])cc52)-c2ccc(S(=O)(=O)[O-])cc2-4)c2ccc(S(=O)(=O)[O-])cc32)cc1.[Ga].[Na+].[Na+].[Na+].

What is the InChIKey of CID 135497896?

The InChIKey is YDJWCSGWUJKFIN-UHFFFAOYSA-J. The full InChI is InChI=1S/C39H21N8O11S3.Ga.3Na.H2O/c48-39(49)18-3-1-17(2-4-18)19-5-9-23-27(13-19)35-40-31(23)42-36-29-15-21(60(53,54)55)7-11-25(29)33(44-36)46-38-30-16-22(61(56,57)58)8-12-26(30)34(47-38)45-37-28-14-20(59(50,51)52)6-10-24(28)32(41-35)43-37;;;;;/h1-16H,(H5-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);;;;;1H2/q-1;;3*+1;/p-4.

What are the key properties of CID 135497896?

CID 135497896 has a molecular weight of 1026.52 g/mol, XLogP of -5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 135497896 is sourced from PubChem (CID 135497896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).