disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate

C26H18N2Na2O6S2 — CID 15678335

IUPACdisodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
SMILESCc1nc2c(ccc3c(-c4ccccc4)c(S(=O)(=O)[O-])c(C)nc32)c(-c2ccccc2)c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H20N2O6S2.2Na/c1-15-25(35(29,30)31)21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27-15;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyRNGKZLRAVYPLJC-UHFFFAOYSA-L
MW564.55 g/mol
LogP-1.45
Rot. Bonds4

About disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate

disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate (PubChem CID 15678335) has the molecular formula C26H18N2Na2O6S2 and a molecular weight of 564.55 g/mol. Its IUPAC name is disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate.

Molecular Properties

Compound Namedisodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
PubChem CID15678335
Molecular FormulaC26H18N2Na2O6S2
Molecular Weight564.55 g/mol
Exact Mass564.04
IUPAC Namedisodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
SMILESCc1nc2c(ccc3c(-c4ccccc4)c(S(=O)(=O)[O-])c(C)nc32)c(-c2ccccc2)c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H20N2O6S2.2Na/c1-15-25(35(29,30)31)21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27-15;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyRNGKZLRAVYPLJC-UHFFFAOYSA-L
XLogP-1.45
TPSA140.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate?
The IUPAC name of disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate (CID 15678335) is disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate.
What is the SMILES notation for disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate?
The canonical SMILES for disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate is Cc1nc2c(ccc3c(-c4ccccc4)c(S(=O)(=O)[O-])c(C)nc32)c(-c2ccccc2)c1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate?
The InChIKey is RNGKZLRAVYPLJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H20N2O6S2.2Na/c1-15-25(35(29,30)31)21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27-15;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2.
What are the key properties of disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate?
disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate has a molecular weight of 564.55 g/mol, XLogP of -1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate is sourced from PubChem (CID 15678335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).