anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)

C64H56O8P2S2 — CID 139146715

IUPACanthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)
SMILESCO.CO.O=S(=O)([O-])c1ccc2cc3cc(S(=O)(=O)[O-])ccc3cc2c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C14H10O6S2.2CH4O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;15-21(16,17)13-3-1-9-5-12-8-14(22(18,19)20)4-2-10(12)6-11(9)7-13;2*1-2/h2*1-20H;1-8H,(H,15,16,17)(H,18,19,20);2*2H,1H3/q2*+1;;;/p-2
InChIKeyGKDJORPQFNVKSR-UHFFFAOYSA-L
MW1079.23 g/mol
LogP9.63
Rot. Bonds10

About anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)

anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium) (PubChem CID 139146715) has the molecular formula C64H56O8P2S2 and a molecular weight of 1079.23 g/mol. Its IUPAC name is anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium).

Molecular Properties

Compound Nameanthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)
PubChem CID139146715
Molecular FormulaC64H56O8P2S2
Molecular Weight1079.23 g/mol
Exact Mass1078.29
IUPAC Nameanthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)
SMILESCO.CO.O=S(=O)([O-])c1ccc2cc3cc(S(=O)(=O)[O-])ccc3cc2c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C14H10O6S2.2CH4O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;15-21(16,17)13-3-1-9-5-12-8-14(22(18,19)20)4-2-10(12)6-11(9)7-13;2*1-2/h2*1-20H;1-8H,(H,15,16,17)(H,18,19,20);2*2H,1H3/q2*+1;;;/p-2
InChIKeyGKDJORPQFNVKSR-UHFFFAOYSA-L
XLogP9.63
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.23
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)?
The IUPAC name of anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium) (CID 139146715) is anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium).
What is the SMILES notation for anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)?
The canonical SMILES for anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium) is CO.CO.O=S(=O)([O-])c1ccc2cc3cc(S(=O)(=O)[O-])ccc3cc2c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)?
The InChIKey is GKDJORPQFNVKSR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20P.C14H10O6S2.2CH4O/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;15-21(16,17)13-3-1-9-5-12-8-14(22(18,19)20)4-2-10(12)6-11(9)7-13;2*1-2/h2*1-20H;1-8H,(H,15,16,17)(H,18,19,20);2*2H,1H3/q2*+1;;;/p-2.
What are the key properties of anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium)?
anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium) has a molecular weight of 1079.23 g/mol, XLogP of 9.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-2,6-disulfonate;methanol;bis(tetraphenylphosphanium) is sourced from PubChem (CID 139146715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).