2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol

C73H83N3O4S — CID 11228580

IUPAC2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(C#CC(C)(C)O)cc4)c4ccc(s4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(OCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C73H83N3O4S/c1-6-9-12-15-18-21-50-78-58-34-28-54(29-35-58)69-61-40-41-62(74-61)70(55-30-36-59(37-31-55)79-51-22-19-16-13-10-7-2)64-43-45-66(76-64)72(57-32-38-60(39-33-57)80-52-23-20-17-14-11-8-3)68-47-46-67(81-68)71(65-44-42-63(69)75-65)56-26-24-53(25-27-56)48-49-73(4,5)77/h24-47,74,77H,6-23,50-52H2,1-5H3/b69-61-,69-63-,70-62-,70-64-,71-65-,71-67-,72-66-,72-68-
InChIKeyOVTWPUZFERYMPF-MGSUBIIFSA-N
MW1098.55 g/mol
LogP20.40
Rot. Bonds28

About 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol

2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol (PubChem CID 11228580) has the molecular formula C73H83N3O4S and a molecular weight of 1098.55 g/mol. Its IUPAC name is 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol
PubChem CID11228580
Molecular FormulaC73H83N3O4S
Molecular Weight1098.55 g/mol
Exact Mass1097.61
IUPAC Name2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(C#CC(C)(C)O)cc4)c4ccc(s4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(OCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C73H83N3O4S/c1-6-9-12-15-18-21-50-78-58-34-28-54(29-35-58)69-61-40-41-62(74-61)70(55-30-36-59(37-31-55)79-51-22-19-16-13-10-7-2)64-43-45-66(76-64)72(57-32-38-60(39-33-57)80-52-23-20-17-14-11-8-3)68-47-46-67(81-68)71(65-44-42-63(69)75-65)56-26-24-53(25-27-56)48-49-73(4,5)77/h24-47,74,77H,6-23,50-52H2,1-5H3/b69-61-,69-63-,70-62-,70-64-,71-65-,71-67-,72-66-,72-68-
InChIKeyOVTWPUZFERYMPF-MGSUBIIFSA-N
XLogP20.40
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.55
LogP ≤ 520.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol with MolForge

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Related Compounds

5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol
CID 11411606
4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
CID 71566806
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270
4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 3989767
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
CID 136670908
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol (CID 11228580) is 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol is CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(C#CC(C)(C)O)cc4)c4ccc(s4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(OCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol?
The InChIKey is OVTWPUZFERYMPF-MGSUBIIFSA-N. The full InChI is InChI=1S/C73H83N3O4S/c1-6-9-12-15-18-21-50-78-58-34-28-54(29-35-58)69-61-40-41-62(74-61)70(55-30-36-59(37-31-55)79-51-22-19-16-13-10-7-2)64-43-45-66(76-64)72(57-32-38-60(39-33-57)80-52-23-20-17-14-11-8-3)68-47-46-67(81-68)71(65-44-42-63(69)75-65)56-26-24-53(25-27-56)48-49-73(4,5)77/h24-47,74,77H,6-23,50-52H2,1-5H3/b69-61-,69-63-,70-62-,70-64-,71-65-,71-67-,72-66-,72-68-.
What are the key properties of 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol?
2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol has a molecular weight of 1098.55 g/mol, XLogP of 20.40, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[7,12,17-tris(4-octoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 11228580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).