CID 170840530

C55H42N12Na6O19S6 — CID 170840530

IUPAC—
SMILESO=S(=O)(O)c1cc(/N=c2\nc(N3CCOCC3)[nH]/c(=N\c3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C55H42N12O19S6.6Na/c68-87(69,70)45-25-35(17-13-31(45)9-11-33-15-19-37(27-47(33)89(74,75)76)66-61-43-29-49(91(80,81)82)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-86-24-22-65)57-36-18-14-32(46(26-36)88(71,72)73)10-12-34-16-20-38(28-48(34)90(77,78)79)67-62-44-30-50(92(83,84)85)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30H,21-24H2,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,56,57,58,59,60);;;;;;
InChIKeyVQWGIMRCXLJIFV-UHFFFAOYSA-N
MW1505.35 g/mol
LogP3.35
Rot. Bonds15

About CID 170840530

CID 170840530 (PubChem CID 170840530) has the molecular formula C55H42N12Na6O19S6 and a molecular weight of 1505.35 g/mol.

Molecular Properties

Compound NameCID 170840530
PubChem CID170840530
Molecular FormulaC55H42N12Na6O19S6
Molecular Weight1505.35 g/mol
Exact Mass1504.04
IUPAC Name—
SMILESO=S(=O)(O)c1cc(/N=c2\nc(N3CCOCC3)[nH]/c(=N\c3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C55H42N12O19S6.6Na/c68-87(69,70)45-25-35(17-13-31(45)9-11-33-15-19-37(27-47(33)89(74,75)76)66-61-43-29-49(91(80,81)82)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-86-24-22-65)57-36-18-14-32(46(26-36)88(71,72)73)10-12-34-16-20-38(28-48(34)90(77,78)79)67-62-44-30-50(92(83,84)85)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30H,21-24H2,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,56,57,58,59,60);;;;;;
InChIKeyVQWGIMRCXLJIFV-UHFFFAOYSA-N
XLogP3.35
TPSA469.30 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.35
LogP ≤ 53.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170840530?
The IUPAC name of CID 170840530 (CID 170840530) is not available.
What is the SMILES notation for CID 170840530?
The canonical SMILES for CID 170840530 is O=S(=O)(O)c1cc(/N=c2\nc(N3CCOCC3)[nH]/c(=N\c3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].[Na].
What is the InChIKey of CID 170840530?
The InChIKey is VQWGIMRCXLJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N12O19S6.6Na/c68-87(69,70)45-25-35(17-13-31(45)9-11-33-15-19-37(27-47(33)89(74,75)76)66-61-43-29-49(91(80,81)82)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-86-24-22-65)57-36-18-14-32(46(26-36)88(71,72)73)10-12-34-16-20-38(28-48(34)90(77,78)79)67-62-44-30-50(92(83,84)85)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30H,21-24H2,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,56,57,58,59,60);;;;;;.
What are the key properties of CID 170840530?
CID 170840530 has a molecular weight of 1505.35 g/mol, XLogP of 3.35, 15 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840530 is sourced from PubChem (CID 170840530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).