2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

C73H62N8O8S4+4 — CID 59127048

IUPAC2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
SMILESCS(=O)(=O)c1cccc(C[n+]2ccccc2/C2=C3\C=CC(=N3)/C(c3cccc[n+]3Cc3cccc(S(C)(=O)=O)c3)=c3/cc/c4n3Cn3c2ccc3/C(c2cccc[n+]2Cc2cccc(S(C)(=O)=O)c2)=C2/C=CC(=N2)/C=4c2cccc[n+]2Cc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C73H62N8O8S4/c1-90(82,83)54-21-13-17-50(41-54)45-76-37-9-5-25-62(76)70-58-29-30-59(74-58)71(63-26-6-10-38-77(63)46-51-18-14-22-55(42-51)91(2,84)85)68-35-36-69-73(65-28-8-12-40-79(65)48-53-20-16-24-57(44-53)93(4,88)89)61-32-31-60(75-61)72(67-34-33-66(70)80(67)49-81(68)69)64-27-7-11-39-78(64)47-52-19-15-23-56(43-52)92(3,86)87/h5-44H,45-49H2,1-4H3/q+4/b70-58-,70-66+,71-59-,71-68+,72-60-,72-67+,73-61-,73-69+
InChIKeyUTORRAKBTDQGAF-PLSHUDQESA-N
MW1307.61 g/mol
LogP6.72
Rot. Bonds16

About 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (PubChem CID 59127048) has the molecular formula C73H62N8O8S4+4 and a molecular weight of 1307.61 g/mol. Its IUPAC name is 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
PubChem CID59127048
Molecular FormulaC73H62N8O8S4+4
Molecular Weight1307.61 g/mol
Exact Mass1306.36
IUPAC Name2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
SMILESCS(=O)(=O)c1cccc(C[n+]2ccccc2/C2=C3\C=CC(=N3)/C(c3cccc[n+]3Cc3cccc(S(C)(=O)=O)c3)=c3/cc/c4n3Cn3c2ccc3/C(c2cccc[n+]2Cc2cccc(S(C)(=O)=O)c2)=C2/C=CC(=N2)/C=4c2cccc[n+]2Cc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C73H62N8O8S4/c1-90(82,83)54-21-13-17-50(41-54)45-76-37-9-5-25-62(76)70-58-29-30-59(74-58)71(63-26-6-10-38-77(63)46-51-18-14-22-55(42-51)91(2,84)85)68-35-36-69-73(65-28-8-12-40-79(65)48-53-20-16-24-57(44-53)93(4,88)89)61-32-31-60(75-61)72(67-34-33-66(70)80(67)49-81(68)69)64-27-7-11-39-78(64)47-52-19-15-23-56(43-52)92(3,86)87/h5-44H,45-49H2,1-4H3/q+4/b70-58-,70-66+,71-59-,71-68+,72-60-,72-67+,73-61-,73-69+
InChIKeyUTORRAKBTDQGAF-PLSHUDQESA-N
XLogP6.72
TPSA186.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.61
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The IUPAC name of 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (CID 59127048) is 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.
What is the SMILES notation for 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The canonical SMILES for 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is CS(=O)(=O)c1cccc(C[n+]2ccccc2/C2=C3\C=CC(=N3)/C(c3cccc[n+]3Cc3cccc(S(C)(=O)=O)c3)=c3/cc/c4n3Cn3c2ccc3/C(c2cccc[n+]2Cc2cccc(S(C)(=O)=O)c2)=C2/C=CC(=N2)/C=4c2cccc[n+]2Cc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The InChIKey is UTORRAKBTDQGAF-PLSHUDQESA-N. The full InChI is InChI=1S/C73H62N8O8S4/c1-90(82,83)54-21-13-17-50(41-54)45-76-37-9-5-25-62(76)70-58-29-30-59(74-58)71(63-26-6-10-38-77(63)46-51-18-14-22-55(42-51)91(2,84)85)68-35-36-69-73(65-28-8-12-40-79(65)48-53-20-16-24-57(44-53)93(4,88)89)61-32-31-60(75-61)72(67-34-33-66(70)80(67)49-81(68)69)64-27-7-11-39-78(64)47-52-19-15-23-56(43-52)92(3,86)87/h5-44H,45-49H2,1-4H3/q+4/b70-58-,70-66+,71-59-,71-68+,72-60-,72-67+,73-61-,73-69+.
What are the key properties of 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene has a molecular weight of 1307.61 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis[1-[(3-methylsulfonylphenyl)methyl]pyridin-1-ium-2-yl]-21,23,24,25-tetrazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is sourced from PubChem (CID 59127048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).