CID 24868290

C34H18N6O12S4-4 — CID 24868290

IUPAC—
SMILESO=[S+]([O-])([O-])c1ccc2c(ccc3nn(-c4ccc(/C=C/c5ccc(-n6nc7ccc8cc([S+](=O)([O-])[O-])ccc8c7n6)cc5[S+](=O)([O-])[O-])c([S+](=O)([O-])[O-])c4)nc32)c1
InChIInChI=1S/C34H18N6O12S4/c41-53(42,43)25-9-11-27-21(15-25)5-13-29-33(27)37-39(35-29)23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)40-36-30-14-6-22-16-26(54(44,45)46)10-12-28(22)34(30)38-40/h1-18H/q-4/b2-1+
InChIKeyHKVYAFWMQUJXFI-OWOJBTEDSA-N
MW830.82 g/mol
LogP4.11
Rot. Bonds8

About CID 24868290

CID 24868290 (PubChem CID 24868290) has the molecular formula C34H18N6O12S4-4 and a molecular weight of 830.82 g/mol.

Molecular Properties

Compound NameCID 24868290
PubChem CID24868290
Molecular FormulaC34H18N6O12S4-4
Molecular Weight830.82 g/mol
Exact Mass829.99
IUPAC Name—
SMILESO=[S+]([O-])([O-])c1ccc2c(ccc3nn(-c4ccc(/C=C/c5ccc(-n6nc7ccc8cc([S+](=O)([O-])[O-])ccc8c7n6)cc5[S+](=O)([O-])[O-])c([S+](=O)([O-])[O-])c4)nc32)c1
InChIInChI=1S/C34H18N6O12S4/c41-53(42,43)25-9-11-27-21(15-25)5-13-29-33(27)37-39(35-29)23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)40-36-30-14-6-22-16-26(54(44,45)46)10-12-28(22)34(30)38-40/h1-18H/q-4/b2-1+
InChIKeyHKVYAFWMQUJXFI-OWOJBTEDSA-N
XLogP4.11
TPSA314.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 24868290?
The IUPAC name of CID 24868290 (CID 24868290) is not available.
What is the SMILES notation for CID 24868290?
The canonical SMILES for CID 24868290 is O=[S+]([O-])([O-])c1ccc2c(ccc3nn(-c4ccc(/C=C/c5ccc(-n6nc7ccc8cc([S+](=O)([O-])[O-])ccc8c7n6)cc5[S+](=O)([O-])[O-])c([S+](=O)([O-])[O-])c4)nc32)c1.
What is the InChIKey of CID 24868290?
The InChIKey is HKVYAFWMQUJXFI-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H18N6O12S4/c41-53(42,43)25-9-11-27-21(15-25)5-13-29-33(27)37-39(35-29)23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)40-36-30-14-6-22-16-26(54(44,45)46)10-12-28(22)34(30)38-40/h1-18H/q-4/b2-1+.
What are the key properties of CID 24868290?
CID 24868290 has a molecular weight of 830.82 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24868290 is sourced from PubChem (CID 24868290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).