1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane

C54H52I18N6O5 — CID 158044454

IUPAC1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
SMILESC#CCCOc1ccc(C#Cc2cc(CN3CCN(CC(C)=O)Cc4cccc(n4)CN(Cc4cc(C#Cc5ccc(OCCC#C)cc5)cc(C(C)=O)n4)CC3)nc(C(C)=O)c2)cc1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I
InChIInChI=1S/C54H52N6O5.I18/c1-6-8-29-64-51-21-17-43(18-22-51)13-15-45-31-49(56-53(33-45)41(4)62)38-58-25-27-59(35-40(3)61)36-47-11-10-12-48(55-47)37-60(28-26-58)39-50-32-46(34-54(57-50)42(5)63)16-14-44-19-23-52(24-20-44)65-30-9-7-2;1-11(2)13(5)15(7)17(9)18(10)16(8)14(6)12(3)4/h1-2,10-12,17-24,31-34H,8-9,25-30,35-39H2,3-5H3;
InChIKeyFISWGBUNDRQAAB-UHFFFAOYSA-N
MW3149.32 g/mol
LogP22.73
Rot. Bonds21

About 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane

1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane (PubChem CID 158044454) has the molecular formula C54H52I18N6O5 and a molecular weight of 3149.32 g/mol. Its IUPAC name is 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane.

Molecular Properties

Compound Name1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
PubChem CID158044454
Molecular FormulaC54H52I18N6O5
Molecular Weight3149.32 g/mol
Exact Mass3148.68
IUPAC Name1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
SMILESC#CCCOc1ccc(C#Cc2cc(CN3CCN(CC(C)=O)Cc4cccc(n4)CN(Cc4cc(C#Cc5ccc(OCCC#C)cc5)cc(C(C)=O)n4)CC3)nc(C(C)=O)c2)cc1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I
InChIInChI=1S/C54H52N6O5.I18/c1-6-8-29-64-51-21-17-43(18-22-51)13-15-45-31-49(56-53(33-45)41(4)62)38-58-25-27-59(35-40(3)61)36-47-11-10-12-48(55-47)37-60(28-26-58)39-50-32-46(34-54(57-50)42(5)63)16-14-44-19-23-52(24-20-44)65-30-9-7-2;1-11(2)13(5)15(7)17(9)18(10)16(8)14(6)12(3)4/h1-2,10-12,17-24,31-34H,8-9,25-30,35-39H2,3-5H3;
InChIKeyFISWGBUNDRQAAB-UHFFFAOYSA-N
XLogP22.73
TPSA118.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003149.32
LogP ≤ 522.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
CID 155767580
6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 102232789
methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
CID 89395015
6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
CID 155767596
6-[[6-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid
CID 139550993
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595
1-(5-but-3-ynoxy-2-pyridinyl)ethanone
CID 106795026
6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
CID 158550285
6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid
CID 121299431
4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
CID 177400812
6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
CID 153484978
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556

Frequently Asked Questions

What is the IUPAC name of 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane?
The IUPAC name of 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane (CID 158044454) is 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane.
What is the SMILES notation for 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane?
The canonical SMILES for 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane is C#CCCOc1ccc(C#Cc2cc(CN3CCN(CC(C)=O)Cc4cccc(n4)CN(Cc4cc(C#Cc5ccc(OCCC#C)cc5)cc(C(C)=O)n4)CC3)nc(C(C)=O)c2)cc1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.
What is the InChIKey of 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane?
The InChIKey is FISWGBUNDRQAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N6O5.I18/c1-6-8-29-64-51-21-17-43(18-22-51)13-15-45-31-49(56-53(33-45)41(4)62)38-58-25-27-59(35-40(3)61)36-47-11-10-12-48(55-47)37-60(28-26-58)39-50-32-46(34-54(57-50)42(5)63)16-14-44-19-23-52(24-20-44)65-30-9-7-2;1-11(2)13(5)15(7)17(9)18(10)16(8)14(6)12(3)4/h1-2,10-12,17-24,31-34H,8-9,25-30,35-39H2,3-5H3;.
What are the key properties of 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane?
1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane has a molecular weight of 3149.32 g/mol, XLogP of 22.73, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane is sourced from PubChem (CID 158044454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).