CID 173063141

C29H27K2N9O9S2 — CID 173063141

IUPAC—
SMILESCOc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(OC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[K].[K]
InChIInChI=1S/C29H27N9O9S2.2K/c1-45-27-34-24(30-19-7-5-4-6-8-19)33-25(35-27)31-20-13-11-17(22(15-20)48(39,40)41)9-10-18-12-14-21(16-23(18)49(42,43)44)32-26-36-28(46-2)38-29(37-26)47-3;;/h4-16H,1-3H3,(H,39,40,41)(H,42,43,44)(H,32,36,37,38)(H2,30,31,33,34,35);;
InChIKeyBLQIEBBLRBPVLY-UHFFFAOYSA-N
MW787.92 g/mol
LogP3.22
Rot. Bonds13

About CID 173063141

CID 173063141 (PubChem CID 173063141) has the molecular formula C29H27K2N9O9S2 and a molecular weight of 787.92 g/mol.

Molecular Properties

Compound NameCID 173063141
PubChem CID173063141
Molecular FormulaC29H27K2N9O9S2
Molecular Weight787.92 g/mol
Exact Mass787.06
IUPAC Name—
SMILESCOc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(OC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[K].[K]
InChIInChI=1S/C29H27N9O9S2.2K/c1-45-27-34-24(30-19-7-5-4-6-8-19)33-25(35-27)31-20-13-11-17(22(15-20)48(39,40)41)9-10-18-12-14-21(16-23(18)49(42,43)44)32-26-36-28(46-2)38-29(37-26)47-3;;/h4-16H,1-3H3,(H,39,40,41)(H,42,43,44)(H,32,36,37,38)(H2,30,31,33,34,35);;
InChIKeyBLQIEBBLRBPVLY-UHFFFAOYSA-N
XLogP3.22
TPSA249.86 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.92
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

sodium;5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173450709
5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid
CID 154944216
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
5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6437287
C.I. Fluorescent Brightener 85
CID 166600387
sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron
CID 173063207
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-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21118402
5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 18716057
potassium;5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonate;hydride;hydron
CID 173063205
5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6108780
5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;methane
CID 161406259

Frequently Asked Questions

What is the IUPAC name of CID 173063141?
The IUPAC name of CID 173063141 (CID 173063141) is not available.
What is the SMILES notation for CID 173063141?
The canonical SMILES for CID 173063141 is COc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(OC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[K].[K].
What is the InChIKey of CID 173063141?
The InChIKey is BLQIEBBLRBPVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O9S2.2K/c1-45-27-34-24(30-19-7-5-4-6-8-19)33-25(35-27)31-20-13-11-17(22(15-20)48(39,40)41)9-10-18-12-14-21(16-23(18)49(42,43)44)32-26-36-28(46-2)38-29(37-26)47-3;;/h4-16H,1-3H3,(H,39,40,41)(H,42,43,44)(H,32,36,37,38)(H2,30,31,33,34,35);;.
What are the key properties of CID 173063141?
CID 173063141 has a molecular weight of 787.92 g/mol, XLogP of 3.22, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173063141 is sourced from PubChem (CID 173063141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).