17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene

C48H30OS2 — CID 89416899

IUPAC17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene
SMILESCOc1ccc(-c2cc3cc4c(cc(-c5ccc(C)cc5)c5ccc6c7ccccc7sc6c54)cc3c3c2ccc2c4ccccc4sc23)cc1
InChIInChI=1S/C48H30OS2/c1-27-11-13-28(14-12-27)39-23-30-25-42-31(26-41(30)45-35(39)19-21-37-33-7-3-5-9-43(33)50-47(37)45)24-40(29-15-17-32(49-2)18-16-29)36-20-22-38-34-8-4-6-10-44(34)51-48(38)46(36)42/h3-26H,1-2H3
InChIKeyFRWZBODXKUDQJQ-UHFFFAOYSA-N
MW686.90 g/mol
LogP14.69
Rot. Bonds3

About 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene

17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene (PubChem CID 89416899) has the molecular formula C48H30OS2 and a molecular weight of 686.90 g/mol. Its IUPAC name is 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene.

Molecular Properties

Compound Name17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene
PubChem CID89416899
Molecular FormulaC48H30OS2
Molecular Weight686.90 g/mol
Exact Mass686.17
IUPAC Name17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene
SMILESCOc1ccc(-c2cc3cc4c(cc(-c5ccc(C)cc5)c5ccc6c7ccccc7sc6c54)cc3c3c2ccc2c4ccccc4sc23)cc1
InChIInChI=1S/C48H30OS2/c1-27-11-13-28(14-12-27)39-23-30-25-42-31(26-41(30)45-35(39)19-21-37-33-7-3-5-9-43(33)50-47(37)45)24-40(29-15-17-32(49-2)18-16-29)36-20-22-38-34-8-4-6-10-44(34)51-48(38)46(36)42/h3-26H,1-2H3
InChIKeyFRWZBODXKUDQJQ-UHFFFAOYSA-N
XLogP14.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene with MolForge

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Related Compounds

17,35-bis(4-methoxyphenyl)-14,32-dithianonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1,3,5,7(15),8,10,12,16,18,20,22(34),23,25(33),26,28,30,35-heptadecaene
CID 89417515
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
17,35-bis(4-methoxyphenyl)-7,25-dithianonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1,3,5,8,10,12,14,16,18,20,22(34),23,26,28,30,32,35-heptadecaene
CID 89417541
9-(4-methoxyphenyl)-3,5-dimethylphenanthrene
CID 132819280
2-(35-dibenzofuran-2-yl-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl)dibenzofuran
CID 89416920
N-(4-methoxyphenyl)-N-(4-methylphenyl)-9-phenylphenanthren-2-amine
CID 20685687
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
2-phenyl-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 170268392
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
CID 59391261
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072

Frequently Asked Questions

What is the IUPAC name of 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene?
The IUPAC name of 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene (CID 89416899) is 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene.
What is the SMILES notation for 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene?
The canonical SMILES for 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene is COc1ccc(-c2cc3cc4c(cc(-c5ccc(C)cc5)c5ccc6c7ccccc7sc6c54)cc3c3c2ccc2c4ccccc4sc23)cc1.
What is the InChIKey of 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene?
The InChIKey is FRWZBODXKUDQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30OS2/c1-27-11-13-28(14-12-27)39-23-30-25-42-31(26-41(30)45-35(39)19-21-37-33-7-3-5-9-43(33)50-47(37)45)24-40(29-15-17-32(49-2)18-16-29)36-20-22-38-34-8-4-6-10-44(34)51-48(38)46(36)42/h3-26H,1-2H3.
What are the key properties of 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene?
17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene has a molecular weight of 686.90 g/mol, XLogP of 14.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene is sourced from PubChem (CID 89416899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).