CID 157339384

C52H36InN8Na2O11S2 — CID 157339384

IUPAC—
SMILESCOc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21.O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C52H32N8O10S2.In.2Na.H2O.2H/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;;;;;;/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);;;;1H2;;/q-2;+2;2*+1;;2*-1
InChIKeyAJNPBWYIJCYUEF-UHFFFAOYSA-N
MW1173.84 g/mol
LogP2.20
Rot. Bonds8

About CID 157339384

CID 157339384 (PubChem CID 157339384) has the molecular formula C52H36InN8Na2O11S2 and a molecular weight of 1173.84 g/mol.

Molecular Properties

Compound NameCID 157339384
PubChem CID157339384
Molecular FormulaC52H36InN8Na2O11S2
Molecular Weight1173.84 g/mol
Exact Mass1173.08
IUPAC Name—
SMILESCOc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21.O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C52H32N8O10S2.In.2Na.H2O.2H/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;;;;;;/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);;;;1H2;;/q-2;+2;2*+1;;2*-1
InChIKeyAJNPBWYIJCYUEF-UHFFFAOYSA-N
XLogP2.20
TPSA245.50 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.84
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157339384?
The IUPAC name of CID 157339384 (CID 157339384) is not available.
What is the SMILES notation for CID 157339384?
The canonical SMILES for CID 157339384 is COc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21.O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 157339384?
The InChIKey is AJNPBWYIJCYUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N8O10S2.In.2Na.H2O.2H/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;;;;;;/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);;;;1H2;;/q-2;+2;2*+1;;2*-1.
What are the key properties of CID 157339384?
CID 157339384 has a molecular weight of 1173.84 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157339384 is sourced from PubChem (CID 157339384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).