4-[4,9,14-tris(4-tert-butylphenyl)-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

C57H54N6O9S3 — CID 126593892

IUPAC4-[4,9,14-tris(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc(-c2nc3c(c4nc(-c5ccc(C(C)(C)C)cc5)n(-c5ccc(S(=O)(=O)O)cc5)c4c4nc(-c5ccc(C(C)(C)C)cc5)n(-c5ccc(S(=O)(=O)O)cc5)c34)n2-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C57H54N6O9S3/c1-55(2,3)37-16-10-34(11-17-37)52-58-46-49(61(52)40-22-28-43(29-23-40)73(64,65)66)47-51(63(42-26-32-45(33-27-42)75(70,71)72)53(59-47)35-12-18-38(19-13-35)56(4,5)6)48-50(46)62(41-24-30-44(31-25-41)74(67,68)69)54(60-48)36-14-20-39(21-15-36)57(7,8)9/h10-33H,1-9H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKeyWLOXVMBUZSRSLO-UHFFFAOYSA-N
MW1063.29 g/mol
LogP12.34
Rot. Bonds9

About 4-[4,9,14-tris(4-tert-butylphenyl)-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-tert-butylphenyl)-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 126593892) has the molecular formula C57H54N6O9S3 and a molecular weight of 1063.29 g/mol. Its IUPAC name is 4-[4,9,14-tris(4-tert-butylphenyl)-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-tert-butylphenyl)-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 CID126593892
Molecular FormulaC57H54N6O9S3
Molecular Weight1063.29 g/mol
Exact Mass1062.31
IUPAC Name4-[4,9,14-tris(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc(-c2nc3c(c4nc(-c5ccc(C(C)(C)C)cc5)n(-c5ccc(S(=O)(=O)O)cc5)c4c4nc(-c5ccc(C(C)(C)C)cc5)n(-c5ccc(S(=O)(=O)O)cc5)c34)n2-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C57H54N6O9S3/c1-55(2,3)37-16-10-34(11-17-37)52-58-46-49(61(52)40-22-28-43(29-23-40)73(64,65)66)47-51(63(42-26-32-45(33-27-42)75(70,71)72)53(59-47)35-12-18-38(19-13-35)56(4,5)6)48-50(46)62(41-24-30-44(31-25-41)74(67,68)69)54(60-48)36-14-20-39(21-15-36)57(7,8)9/h10-33H,1-9H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKeyWLOXVMBUZSRSLO-UHFFFAOYSA-N
XLogP12.34
TPSA216.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.29
LogP ≤ 512.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4,9,14-tris(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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 126593892) is 4-[4,9,14-tris(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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 CC(C)(C)c1ccc(-c2nc3c(c4nc(-c5ccc(C(C)(C)C)cc5)n(-c5ccc(S(=O)(=O)O)cc5)c4c4nc(-c5ccc(C(C)(C)C)cc5)n(-c5ccc(S(=O)(=O)O)cc5)c34)n2-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[4,9,14-tris(4-tert-butylphenyl)-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 WLOXVMBUZSRSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N6O9S3/c1-55(2,3)37-16-10-34(11-17-37)52-58-46-49(61(52)40-22-28-43(29-23-40)73(64,65)66)47-51(63(42-26-32-45(33-27-42)75(70,71)72)53(59-47)35-12-18-38(19-13-35)56(4,5)6)48-50(46)62(41-24-30-44(31-25-41)74(67,68)69)54(60-48)36-14-20-39(21-15-36)57(7,8)9/h10-33H,1-9H3,(H,64,65,66)(H,67,68,69)(H,70,71,72).
What are the key properties of 4-[4,9,14-tris(4-tert-butylphenyl)-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-tert-butylphenyl)-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 1063.29 g/mol, XLogP of 12.34, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,9,14-tris(4-tert-butylphenyl)-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 126593892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).