2,7,12,17-tetrakis[1-[(2-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;yttrium

C73H62N8O8S4Y+4 — CID 161175410

IUPAC2,7,12,17-tetrakis[1-[(2-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;yttrium
SMILESCS(=O)(=O)c1ccccc1C[n+]1ccccc1/C1=C2\C=CC(=N2)/C(c2cccc[n+]2Cc2ccccc2S(C)(=O)=O)=c2/cc/c3n2Cn2c1ccc2/C(c1cccc[n+]1Cc1ccccc1S(C)(=O)=O)=C1/C=CC(=N1)/C=3c1cccc[n+]1Cc1ccccc1S(C)(=O)=O.[Y]
InChIInChI=1S/C73H62N8O8S4.Y/c1-90(82,83)66-29-9-5-21-50(66)45-76-41-17-13-25-58(76)70-54-33-34-55(74-54)71(59-26-14-18-42-77(59)46-51-22-6-10-30-67(51)91(2,84)85)64-39-40-65-73(61-28-16-20-44-79(61)48-53-24-8-12-32-69(53)93(4,88)89)57-36-35-56(75-57)72(63-38-37-62(70)80(63)49-81(64)65)60-27-15-19-43-78(60)47-52-23-7-11-31-68(52)92(3,86)87;/h5-44H,45-49H2,1-4H3;/q+4;/b70-54-,70-62+,71-55-,71-64+,72-56-,72-63+,73-57-,73-65+;
InChIKeyHCHSLZFUIBWBTF-NHMBSACBSA-N
MW1396.52 g/mol
LogP6.72
Rot. Bonds16

About 2,7,12,17-tetrakis[1-[(2-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;yttrium

2,7,12,17-tetrakis[1-[(2-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;yttrium (PubChem CID 161175410) has the molecular formula C73H62N8O8S4Y+4 and a molecular weight of 1396.52 g/mol. Its IUPAC name is 2,7,12,17-tetrakis[1-[(2-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;yttrium.

Molecular Properties

Compound Name2,7,12,17-tetrakis[1-[(2-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;yttrium
PubChem CID161175410
Molecular FormulaC73H62N8O8S4Y+4
Molecular Weight1396.52 g/mol
Exact Mass1395.26
IUPAC Name2,7,12,17-tetrakis[1-[(2-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;yttrium
SMILESCS(=O)(=O)c1ccccc1C[n+]1ccccc1/C1=C2\C=CC(=N2)/C(c2cccc[n+]2Cc2ccccc2S(C)(=O)=O)=c2/cc/c3n2Cn2c1ccc2/C(c1cccc[n+]1Cc1ccccc1S(C)(=O)=O)=C1/C=CC(=N1)/C=3c1cccc[n+]1Cc1ccccc1S(C)(=O)=O.[Y]
InChIInChI=1S/C73H62N8O8S4.Y/c1-90(82,83)66-29-9-5-21-50(66)45-76-41-17-13-25-58(76)70-54-33-34-55(74-54)71(59-26-14-18-42-77(59)46-51-22-6-10-30-67(51)91(2,84)85)64-39-40-65-73(61-28-16-20-44-79(61)48-53-24-8-12-32-69(53)93(4,88)89)57-36-35-56(75-57)72(63-38-37-62(70)80(63)49-81(64)65)60-27-15-19-43-78(60)47-52-23-7-11-31-68(52)92(3,86)87;/h5-44H,45-49H2,1-4H3;/q+4;/b70-54-,70-62+,71-55-,71-64+,72-56-,72-63+,73-57-,73-65+;
InChIKeyHCHSLZFUIBWBTF-NHMBSACBSA-N
XLogP6.72
TPSA186.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.52
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-[(2-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;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis[1-[(2-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;yttrium?
The IUPAC name of 2,7,12,17-tetrakis[1-[(2-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;yttrium (CID 161175410) is 2,7,12,17-tetrakis[1-[(2-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;yttrium.
What is the SMILES notation for 2,7,12,17-tetrakis[1-[(2-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;yttrium?
The canonical SMILES for 2,7,12,17-tetrakis[1-[(2-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;yttrium is CS(=O)(=O)c1ccccc1C[n+]1ccccc1/C1=C2\C=CC(=N2)/C(c2cccc[n+]2Cc2ccccc2S(C)(=O)=O)=c2/cc/c3n2Cn2c1ccc2/C(c1cccc[n+]1Cc1ccccc1S(C)(=O)=O)=C1/C=CC(=N1)/C=3c1cccc[n+]1Cc1ccccc1S(C)(=O)=O.[Y].
What is the InChIKey of 2,7,12,17-tetrakis[1-[(2-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;yttrium?
The InChIKey is HCHSLZFUIBWBTF-NHMBSACBSA-N. The full InChI is InChI=1S/C73H62N8O8S4.Y/c1-90(82,83)66-29-9-5-21-50(66)45-76-41-17-13-25-58(76)70-54-33-34-55(74-54)71(59-26-14-18-42-77(59)46-51-22-6-10-30-67(51)91(2,84)85)64-39-40-65-73(61-28-16-20-44-79(61)48-53-24-8-12-32-69(53)93(4,88)89)57-36-35-56(75-57)72(63-38-37-62(70)80(63)49-81(64)65)60-27-15-19-43-78(60)47-52-23-7-11-31-68(52)92(3,86)87;/h5-44H,45-49H2,1-4H3;/q+4;/b70-54-,70-62+,71-55-,71-64+,72-56-,72-63+,73-57-,73-65+;.
What are the key properties of 2,7,12,17-tetrakis[1-[(2-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;yttrium?
2,7,12,17-tetrakis[1-[(2-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;yttrium has a molecular weight of 1396.52 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-[(2-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;yttrium is sourced from PubChem (CID 161175410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).