4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane

C50H53MnN6O9S3+ — CID 171548388

IUPAC4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane
SMILESCC.CCC.CN.NC1=C(/c2ccc(N)cc2)c2ccc([n-]2)/C(c2ccc(S(=O)(=O)O)cc2)=C2/C=CC(=N2)/C(c2ccc(S(=O)(=O)O)cc2)=c2/cc/c([nH]2)=C(\c2ccc(S(=O)(=O)O)cc2)C/C=C\1.[Mn+2]
InChIInChI=1S/C44H34N5O9S3.C3H8.C2H6.CH5N.Mn/c45-30-12-4-27(5-13-30)42-35(46)3-1-2-34(26-6-14-31(15-7-26)59(50,51)52)36-20-21-38(47-36)43(28-8-16-32(17-9-28)60(53,54)55)40-24-25-41(49-40)44(39-23-22-37(42)48-39)29-10-18-33(19-11-29)61(56,57)58;1-3-2;2*1-2;/h1,3-25,47H,2,45-46H2,(H,50,51,52)(H,53,54,55)(H,56,57,58);3H2,1-2H3;1-2H3;2H2,1H3;/q-1;;;;+2/b3-1-,36-34+,42-35-,43-38-,44-41-;;;;
InChIKeyQJJGWWBCQNWFEG-QSOZICGHSA-N
MW1033.15 g/mol
LogP6.86
Rot. Bonds7

About 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane

4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane (PubChem CID 171548388) has the molecular formula C50H53MnN6O9S3+ and a molecular weight of 1033.15 g/mol. Its IUPAC name is 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane.

Molecular Properties

Compound Name4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane
PubChem CID171548388
Molecular FormulaC50H53MnN6O9S3+
Molecular Weight1033.15 g/mol
Exact Mass1032.24
IUPAC Name4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane
SMILESCC.CCC.CN.NC1=C(/c2ccc(N)cc2)c2ccc([n-]2)/C(c2ccc(S(=O)(=O)O)cc2)=C2/C=CC(=N2)/C(c2ccc(S(=O)(=O)O)cc2)=c2/cc/c([nH]2)=C(\c2ccc(S(=O)(=O)O)cc2)C/C=C\1.[Mn+2]
InChIInChI=1S/C44H34N5O9S3.C3H8.C2H6.CH5N.Mn/c45-30-12-4-27(5-13-30)42-35(46)3-1-2-34(26-6-14-31(15-7-26)59(50,51)52)36-20-21-38(47-36)43(28-8-16-32(17-9-28)60(53,54)55)40-24-25-41(49-40)44(39-23-22-37(42)48-39)29-10-18-33(19-11-29)61(56,57)58;1-3-2;2*1-2;/h1,3-25,47H,2,45-46H2,(H,50,51,52)(H,53,54,55)(H,56,57,58);3H2,1-2H3;1-2H3;2H2,1H3;/q-1;;;;+2/b3-1-,36-34+,42-35-,43-38-,44-41-;;;;
InChIKeyQJJGWWBCQNWFEG-QSOZICGHSA-N
XLogP6.86
TPSA283.42 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.15
LogP ≤ 56.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane with MolForge

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Related Compounds

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CID 142318006
tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate
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CID 174792931
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4-methylbenzenesulfonic acid
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4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane?
The IUPAC name of 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane (CID 171548388) is 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane.
What is the SMILES notation for 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane?
The canonical SMILES for 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane is CC.CCC.CN.NC1=C(/c2ccc(N)cc2)c2ccc([n-]2)/C(c2ccc(S(=O)(=O)O)cc2)=C2/C=CC(=N2)/C(c2ccc(S(=O)(=O)O)cc2)=c2/cc/c([nH]2)=C(\c2ccc(S(=O)(=O)O)cc2)C/C=C\1.[Mn+2].
What is the InChIKey of 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane?
The InChIKey is QJJGWWBCQNWFEG-QSOZICGHSA-N. The full InChI is InChI=1S/C44H34N5O9S3.C3H8.C2H6.CH5N.Mn/c45-30-12-4-27(5-13-30)42-35(46)3-1-2-34(26-6-14-31(15-7-26)59(50,51)52)36-20-21-38(47-36)43(28-8-16-32(17-9-28)60(53,54)55)40-24-25-41(49-40)44(39-23-22-37(42)48-39)29-10-18-33(19-11-29)61(56,57)58;1-3-2;2*1-2;/h1,3-25,47H,2,45-46H2,(H,50,51,52)(H,53,54,55)(H,56,57,58);3H2,1-2H3;1-2H3;2H2,1H3;/q-1;;;;+2/b3-1-,36-34+,42-35-,43-38-,44-41-;;;;.
What are the key properties of 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane?
4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane has a molecular weight of 1033.15 g/mol, XLogP of 6.86, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane is sourced from PubChem (CID 171548388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).