4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid

C48H24F3N9O9S3 — CID 126594145

IUPAC4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid
SMILESN#Cc1ccc(-c2nc3c(c4nc(-c5ccc(C#N)cc5F)n(-c5ccc(S(=O)(=O)O)cc5)c4c4nc(-c5ccc(C#N)cc5F)n(-c5ccc(S(=O)(=O)O)cc5)c34)n2-c2ccc(S(=O)(=O)O)cc2)c(F)c1
InChIInChI=1S/C48H24F3N9O9S3/c49-37-19-25(22-52)1-16-34(37)46-55-40-43(58(46)28-4-10-31(11-5-28)70(61,62)63)41-45(60(30-8-14-33(15-9-30)72(67,68)69)47(56-41)35-17-2-26(23-53)20-38(35)50)42-44(40)59(29-6-12-32(13-7-29)71(64,65)66)48(57-42)36-18-3-27(24-54)21-39(36)51/h1-21H,(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKeyQCJCVKBQRZPHLX-UHFFFAOYSA-N
MW1023.97 g/mol
LogP8.48
Rot. Bonds9

About 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid

4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid (PubChem CID 126594145) has the molecular formula C48H24F3N9O9S3 and a molecular weight of 1023.97 g/mol. Its IUPAC name is 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid
PubChem CID126594145
Molecular FormulaC48H24F3N9O9S3
Molecular Weight1023.97 g/mol
Exact Mass1023.08
IUPAC Name4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid
SMILESN#Cc1ccc(-c2nc3c(c4nc(-c5ccc(C#N)cc5F)n(-c5ccc(S(=O)(=O)O)cc5)c4c4nc(-c5ccc(C#N)cc5F)n(-c5ccc(S(=O)(=O)O)cc5)c34)n2-c2ccc(S(=O)(=O)O)cc2)c(F)c1
InChIInChI=1S/C48H24F3N9O9S3/c49-37-19-25(22-52)1-16-34(37)46-55-40-43(58(46)28-4-10-31(11-5-28)70(61,62)63)41-45(60(30-8-14-33(15-9-30)72(67,68)69)47(56-41)35-17-2-26(23-53)20-38(35)50)42-44(40)59(29-6-12-32(13-7-29)71(64,65)66)48(57-42)36-18-3-27(24-54)21-39(36)51/h1-21H,(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKeyQCJCVKBQRZPHLX-UHFFFAOYSA-N
XLogP8.48
TPSA287.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.97
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid (CID 126594145) is 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid is N#Cc1ccc(-c2nc3c(c4nc(-c5ccc(C#N)cc5F)n(-c5ccc(S(=O)(=O)O)cc5)c4c4nc(-c5ccc(C#N)cc5F)n(-c5ccc(S(=O)(=O)O)cc5)c34)n2-c2ccc(S(=O)(=O)O)cc2)c(F)c1.
What is the InChIKey of 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid?
The InChIKey is QCJCVKBQRZPHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24F3N9O9S3/c49-37-19-25(22-52)1-16-34(37)46-55-40-43(58(46)28-4-10-31(11-5-28)70(61,62)63)41-45(60(30-8-14-33(15-9-30)72(67,68)69)47(56-41)35-17-2-26(23-53)20-38(35)50)42-44(40)59(29-6-12-32(13-7-29)71(64,65)66)48(57-42)36-18-3-27(24-54)21-39(36)51/h1-21H,(H,61,62,63)(H,64,65,66)(H,67,68,69).
What are the key properties of 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid?
4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid has a molecular weight of 1023.97 g/mol, XLogP of 8.48, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,9,14-tris(4-cyano-2-fluorophenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid is sourced from PubChem (CID 126594145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).