10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin

C61H52N12O+4 — CID 71536543

IUPAC10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(OCc5cn(CCc6c7[nH]c8ccccc8c7cc[n+]6C)nn5)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C61H50N12O/c1-69-29-21-40(22-30-69)58-50-15-13-48(62-50)57(39-9-11-44(12-10-39)74-38-43-37-73(68-67-43)36-28-56-61-46(27-35-72(56)4)45-7-5-6-8-47(45)66-61)49-14-16-51(63-49)59(41-23-31-70(2)32-24-41)53-18-20-55(65-53)60(54-19-17-52(58)64-54)42-25-33-71(3)34-26-42/h5-27,29-35,37H,28,36,38H2,1-4H3,(H,62,63,64,65)/q+2/p+2/b57-48-,57-49-,58-50-,58-52-,59-51-,59-53-,60-54-,60-55-
InChIKeyPLTZOBSKMSBSPQ-IISDOSNMSA-P
MW969.17 g/mol
LogP9.67
Rot. Bonds10

About 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin

10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin (PubChem CID 71536543) has the molecular formula C61H52N12O+4 and a molecular weight of 969.17 g/mol. Its IUPAC name is 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin
PubChem CID71536543
Molecular FormulaC61H52N12O+4
Molecular Weight969.17 g/mol
Exact Mass968.44
IUPAC Name10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(OCc5cn(CCc6c7[nH]c8ccccc8c7cc[n+]6C)nn5)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C61H50N12O/c1-69-29-21-40(22-30-69)58-50-15-13-48(62-50)57(39-9-11-44(12-10-39)74-38-43-37-73(68-67-43)36-28-56-61-46(27-35-72(56)4)45-7-5-6-8-47(45)66-61)49-14-16-51(63-49)59(41-23-31-70(2)32-24-41)53-18-20-55(65-53)60(54-19-17-52(58)64-54)42-25-33-71(3)34-26-42/h5-27,29-35,37H,28,36,38H2,1-4H3,(H,62,63,64,65)/q+2/p+2/b57-48-,57-49-,58-50-,58-52-,59-51-,59-53-,60-54-,60-55-
InChIKeyPLTZOBSKMSBSPQ-IISDOSNMSA-P
XLogP9.67
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.17
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin with MolForge

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Related Compounds

7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
CID 155510900
1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole
CID 155516267
1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9H-pyrido[3,4-b]indole
CID 155518478
7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
CID 155522908
7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
CID 155535158
1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
CID 155544280
7-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
CID 155557600
7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
CID 155562465
6-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-1-methyl-9H-pyrido[3,4-b]indole
CID 164621567
1-methyl-7-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
CID 155515376
7-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
CID 155545355
1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole
CID 155554992

Frequently Asked Questions

What is the IUPAC name of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin?
The IUPAC name of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin (CID 71536543) is 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin.
What is the SMILES notation for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin?
The canonical SMILES for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(OCc5cn(CCc6c7[nH]c8ccccc8c7cc[n+]6C)nn5)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin?
The InChIKey is PLTZOBSKMSBSPQ-IISDOSNMSA-P. The full InChI is InChI=1S/C61H50N12O/c1-69-29-21-40(22-30-69)58-50-15-13-48(62-50)57(39-9-11-44(12-10-39)74-38-43-37-73(68-67-43)36-28-56-61-46(27-35-72(56)4)45-7-5-6-8-47(45)66-61)49-14-16-51(63-49)59(41-23-31-70(2)32-24-41)53-18-20-55(65-53)60(54-19-17-52(58)64-54)42-25-33-71(3)34-26-42/h5-27,29-35,37H,28,36,38H2,1-4H3,(H,62,63,64,65)/q+2/p+2/b57-48-,57-49-,58-50-,58-52-,59-51-,59-53-,60-54-,60-55-.
What are the key properties of 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin?
10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin has a molecular weight of 969.17 g/mol, XLogP of 9.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 71536543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).