CID 87917809

C40H40N12NaO8S2 — CID 87917809

IUPAC—
SMILESO=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C40H40N12O8S2.Na/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52;/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/b12-11+;
InChIKeyTZQCHFJTWLCRBA-CALJPSDSSA-N
MW903.96 g/mol
LogP4.99
Rot. Bonds14

About CID 87917809

CID 87917809 (PubChem CID 87917809) has the molecular formula C40H40N12NaO8S2 and a molecular weight of 903.96 g/mol.

Molecular Properties

Compound NameCID 87917809
PubChem CID87917809
Molecular FormulaC40H40N12NaO8S2
Molecular Weight903.96 g/mol
Exact Mass903.24
IUPAC Name—
SMILESO=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C40H40N12O8S2.Na/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52;/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/b12-11+;
InChIKeyTZQCHFJTWLCRBA-CALJPSDSSA-N
XLogP4.99
TPSA259.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.96
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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

CID 173063284
CID 173063284
5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid
CID 122705343
2-N-[4-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-methylsulfonylphenyl]ethenyl]-3-methylsulfonylphenyl]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 66587939
sodium;2-[[4-[4-[(E)-2-[4-[[4-(2,5-disulfoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid;hydride
CID 173393010
5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 175866375
CID 175768477
CID 175768477
tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 72737827
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
CID 58661566
tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6451865
5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 88798777
(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 25087847
2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 87355406

Frequently Asked Questions

What is the IUPAC name of CID 87917809?
The IUPAC name of CID 87917809 (CID 87917809) is not available.
What is the SMILES notation for CID 87917809?
The canonical SMILES for CID 87917809 is O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 87917809?
The InChIKey is TZQCHFJTWLCRBA-CALJPSDSSA-N. The full InChI is InChI=1S/C40H40N12O8S2.Na/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52;/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);/b12-11+;.
What are the key properties of CID 87917809?
CID 87917809 has a molecular weight of 903.96 g/mol, XLogP of 4.99, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87917809 is sourced from PubChem (CID 87917809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).