CID 58708333

C23H21N8O6S2Y- — CID 58708333

IUPAC—
SMILESCc1n[c-]nc(Nc2ccc(C=Cc3ccc(Nc4nc(C)nc(C)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Y]
InChIInChI=1S/C23H21N8O6S2.Y/c1-13-24-12-25-22(27-13)30-18-8-6-16(20(10-18)38(32,33)34)4-5-17-7-9-19(11-21(17)39(35,36)37)31-23-28-14(2)26-15(3)29-23;/h4-11H,1-3H3,(H,32,33,34)(H,35,36,37)(H,24,25,27,30)(H,26,28,29,31);/q-1;
InChIKeyWDBICRSHHMNRPK-UHFFFAOYSA-N
MW658.51 g/mol
LogP2.93
Rot. Bonds8

About CID 58708333

CID 58708333 (PubChem CID 58708333) has the molecular formula C23H21N8O6S2Y- and a molecular weight of 658.51 g/mol.

Molecular Properties

Compound NameCID 58708333
PubChem CID58708333
Molecular FormulaC23H21N8O6S2Y-
Molecular Weight658.51 g/mol
Exact Mass658.01
IUPAC Name—
SMILESCc1n[c-]nc(Nc2ccc(C=Cc3ccc(Nc4nc(C)nc(C)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Y]
InChIInChI=1S/C23H21N8O6S2.Y/c1-13-24-12-25-22(27-13)30-18-8-6-16(20(10-18)38(32,33)34)4-5-17-7-9-19(11-21(17)39(35,36)37)31-23-28-14(2)26-15(3)29-23;/h4-11H,1-3H3,(H,32,33,34)(H,35,36,37)(H,24,25,27,30)(H,26,28,29,31);/q-1;
InChIKeyWDBICRSHHMNRPK-UHFFFAOYSA-N
XLogP2.93
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.51
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 14716286
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 57293795
disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
CID 173062773
CID 175768477
CID 175768477
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 72730170
CID 173062816
CID 173062816
CID 173063141
CID 173063141
CID 173063284
CID 173063284

Frequently Asked Questions

What is the IUPAC name of CID 58708333?
The IUPAC name of CID 58708333 (CID 58708333) is not available.
What is the SMILES notation for CID 58708333?
The canonical SMILES for CID 58708333 is Cc1n[c-]nc(Nc2ccc(C=Cc3ccc(Nc4nc(C)nc(C)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[Y].
What is the InChIKey of CID 58708333?
The InChIKey is WDBICRSHHMNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N8O6S2.Y/c1-13-24-12-25-22(27-13)30-18-8-6-16(20(10-18)38(32,33)34)4-5-17-7-9-19(11-21(17)39(35,36)37)31-23-28-14(2)26-15(3)29-23;/h4-11H,1-3H3,(H,32,33,34)(H,35,36,37)(H,24,25,27,30)(H,26,28,29,31);/q-1;.
What are the key properties of CID 58708333?
CID 58708333 has a molecular weight of 658.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58708333 is sourced from PubChem (CID 58708333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).