5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene

C45H38N10O4S2 — CID 101172844

IUPAC5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene
SMILESCOc1ccc(-c2nnc3n2NC2c4nc5ccccc5nc4C4Nn5c(nnc5-c5ccc(OC)cc5)SC4c4ccccc4OCCCOc4ccccc4C2S3)cc1
InChIInChI=1S/C45H38N10O4S2/c1-56-28-20-16-26(17-21-28)42-48-50-44-54(42)52-38-36-37(47-33-13-6-5-12-32(33)46-36)39-41(61-45-51-49-43(55(45)53-39)27-18-22-29(57-2)23-19-27)31-11-4-8-15-35(31)59-25-9-24-58-34-14-7-3-10-30(34)40(38)60-44/h3-8,10-23,38-41,52-53H,9,24-25H2,1-2H3
InChIKeyRYVQTJREAGVXCA-UHFFFAOYSA-N
MW847.00 g/mol
LogP8.59
Rot. Bonds4

About 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene

5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene (PubChem CID 101172844) has the molecular formula C45H38N10O4S2 and a molecular weight of 847.00 g/mol. Its IUPAC name is 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene.

Molecular Properties

Compound Name5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene
PubChem CID101172844
Molecular FormulaC45H38N10O4S2
Molecular Weight847.00 g/mol
Exact Mass846.25
IUPAC Name5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene
SMILESCOc1ccc(-c2nnc3n2NC2c4nc5ccccc5nc4C4Nn5c(nnc5-c5ccc(OC)cc5)SC4c4ccccc4OCCCOc4ccccc4C2S3)cc1
InChIInChI=1S/C45H38N10O4S2/c1-56-28-20-16-26(17-21-28)42-48-50-44-54(42)52-38-36-37(47-33-13-6-5-12-32(33)46-36)39-41(61-45-51-49-43(55(45)53-39)27-18-22-29(57-2)23-19-27)31-11-4-8-15-35(31)59-25-9-24-58-34-14-7-3-10-30(34)40(38)60-44/h3-8,10-23,38-41,52-53H,9,24-25H2,1-2H3
InChIKeyRYVQTJREAGVXCA-UHFFFAOYSA-N
XLogP8.59
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.00
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene with MolForge

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Related Compounds

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6-(furan-2-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747807
[(6S,7S)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-pyrrolidin-1-ylmethanone
CID 40637469
(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052127
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71584749
6-(2-chloro-6-methylquinolin-3-yl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 15350608
(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979408
6-(4-methoxyphenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17078713
(7R)-3-(4-methoxyphenyl)-7-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
CID 1192948
(6S,7S)-N-[(4-methoxyphenyl)methyl]-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980854
(6R,7S)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981029
(6R,7S)-N-(2,6-dimethylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651548

Frequently Asked Questions

What is the IUPAC name of 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene?
The IUPAC name of 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene (CID 101172844) is 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene.
What is the SMILES notation for 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene?
The canonical SMILES for 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene is COc1ccc(-c2nnc3n2NC2c4nc5ccccc5nc4C4Nn5c(nnc5-c5ccc(OC)cc5)SC4c4ccccc4OCCCOc4ccccc4C2S3)cc1.
What is the InChIKey of 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene?
The InChIKey is RYVQTJREAGVXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N10O4S2/c1-56-28-20-16-26(17-21-28)42-48-50-44-54(42)52-38-36-37(47-33-13-6-5-12-32(33)46-36)39-41(61-45-51-49-43(55(45)53-39)27-18-22-29(57-2)23-19-27)31-11-4-8-15-35(31)59-25-9-24-58-34-14-7-3-10-30(34)40(38)60-44/h3-8,10-23,38-41,52-53H,9,24-25H2,1-2H3.
What are the key properties of 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene?
5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene has a molecular weight of 847.00 g/mol, XLogP of 8.59, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,33-bis(4-methoxyphenyl)-17,21-dioxa-9,29-dithia-3,4,6,7,31,32,34,35,38,45-decazanonacyclo[35.8.0.02,10.04,8.011,16.022,27.028,36.030,34.039,44]pentatetraconta-1(45),5,7,11,13,15,22,24,26,30,32,37,39,41,43-pentadecaene is sourced from PubChem (CID 101172844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).