CID 170839770

C34H32N12Na2O6S2 — CID 170839770

IUPAC—
SMILESC/N=c1\[nH]/c(=N/c2ccc(C=Cc3ccc(/N=c4/[nH]/c(=N\C)[nH]/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na].[Na]
InChIInChI=1S/C34H32N12O6S2.2Na/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;
InChIKeySTWYQQKTEPIOAV-UHFFFAOYSA-N
MW814.82 g/mol
LogP1.55
Rot. Bonds8

About CID 170839770

CID 170839770 (PubChem CID 170839770) has the molecular formula C34H32N12Na2O6S2 and a molecular weight of 814.82 g/mol.

Molecular Properties

Compound NameCID 170839770
PubChem CID170839770
Molecular FormulaC34H32N12Na2O6S2
Molecular Weight814.82 g/mol
Exact Mass814.18
IUPAC Name—
SMILESC/N=c1\[nH]/c(=N/c2ccc(C=Cc3ccc(/N=c4/[nH]/c(=N\C)[nH]/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na].[Na]
InChIInChI=1S/C34H32N12O6S2.2Na/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;
InChIKeySTWYQQKTEPIOAV-UHFFFAOYSA-N
XLogP1.55
TPSA277.64 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.82
LogP ≤ 51.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 136898677
tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 170850355
5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 170842846
5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 136823354
disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 170839729
2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid
CID 136898614
disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 170839383
2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
CID 136705251
disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate
CID 136705234
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 136898686
5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 162135008

Frequently Asked Questions

What is the IUPAC name of CID 170839770?
The IUPAC name of CID 170839770 (CID 170839770) is not available.
What is the SMILES notation for CID 170839770?
The canonical SMILES for CID 170839770 is C/N=c1\[nH]/c(=N/c2ccc(C=Cc3ccc(/N=c4/[nH]/c(=N\C)[nH]/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na].[Na].
What is the InChIKey of CID 170839770?
The InChIKey is STWYQQKTEPIOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N12O6S2.2Na/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;.
What are the key properties of CID 170839770?
CID 170839770 has a molecular weight of 814.82 g/mol, XLogP of 1.55, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170839770 is sourced from PubChem (CID 170839770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).