3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid

C64H45N11O22S9 — CID 88910312

IUPAC3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid
SMILESCc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/C1SC(/N=N/c2ccc3cc(S(=O)(=O)Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)cc(S(=O)(=O)Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c3c2)=C(c2ccc3ccccc3c2)C1C#N
InChIInChI=1S/C64H45N11O22S9/c1-34-52(32-65)61(67-39-16-20-44(21-17-39)101(80,81)82)69-62(68-40-18-22-45(23-19-40)102(83,84)85)60(34)71-72-63-53(33-66)59(38-13-12-35-6-2-3-7-36(35)24-38)64(98-63)73-70-41-15-14-37-25-46(99(76,77)74-42-27-50-47(57(29-42)105(92,93)94)8-4-10-54(50)103(86,87)88)31-56(49(37)26-41)100(78,79)75-43-28-51-48(58(30-43)106(95,96)97)9-5-11-55(51)104(89,90)91/h2-31,53,63,74-75H,1H3,(H2,67,68,69)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/b72-71+,73-70+
InChIKeySOBNYIYSVWJZHS-RGWTVBPXSA-N
MW1608.72 g/mol
LogP11.89
Rot. Bonds21

About 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid

3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid (PubChem CID 88910312) has the molecular formula C64H45N11O22S9 and a molecular weight of 1608.72 g/mol. Its IUPAC name is 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid
PubChem CID88910312
Molecular FormulaC64H45N11O22S9
Molecular Weight1608.72 g/mol
Exact Mass1607.02
IUPAC Name3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid
SMILESCc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/C1SC(/N=N/c2ccc3cc(S(=O)(=O)Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)cc(S(=O)(=O)Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c3c2)=C(c2ccc3ccccc3c2)C1C#N
InChIInChI=1S/C64H45N11O22S9/c1-34-52(32-65)61(67-39-16-20-44(21-17-39)101(80,81)82)69-62(68-40-18-22-45(23-19-40)102(83,84)85)60(34)71-72-63-53(33-66)59(38-13-12-35-6-2-3-7-36(35)24-38)64(98-63)73-70-41-15-14-37-25-46(99(76,77)74-42-27-50-47(57(29-42)105(92,93)94)8-4-10-54(50)103(86,87)88)31-56(49(37)26-41)100(78,79)75-43-28-51-48(58(30-43)106(95,96)97)9-5-11-55(51)104(89,90)91/h2-31,53,63,74-75H,1H3,(H2,67,68,69)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/b72-71+,73-70+
InChIKeySOBNYIYSVWJZHS-RGWTVBPXSA-N
XLogP11.89
TPSA552.53 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001608.72
LogP ≤ 511.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid (CID 88910312) is 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/C1SC(/N=N/c2ccc3cc(S(=O)(=O)Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)cc(S(=O)(=O)Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c3c2)=C(c2ccc3ccccc3c2)C1C#N.
What is the InChIKey of 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid?
The InChIKey is SOBNYIYSVWJZHS-RGWTVBPXSA-N. The full InChI is InChI=1S/C64H45N11O22S9/c1-34-52(32-65)61(67-39-16-20-44(21-17-39)101(80,81)82)69-62(68-40-18-22-45(23-19-40)102(83,84)85)60(34)71-72-63-53(33-66)59(38-13-12-35-6-2-3-7-36(35)24-38)64(98-63)73-70-41-15-14-37-25-46(99(76,77)74-42-27-50-47(57(29-42)105(92,93)94)8-4-10-54(50)103(86,87)88)31-56(49(37)26-41)100(78,79)75-43-28-51-48(58(30-43)106(95,96)97)9-5-11-55(51)104(89,90)91/h2-31,53,63,74-75H,1H3,(H2,67,68,69)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/b72-71+,73-70+.
What are the key properties of 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid?
3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid has a molecular weight of 1608.72 g/mol, XLogP of 11.89, 21 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[3-cyano-2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-2,3-dihydrothiophen-5-yl]diazenyl]-4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-2-yl]sulfonylamino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 88910312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).