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

C48H30O2S2 — CID 89417515

IUPAC17,35-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
SMILESCOc1ccc(-c2cc3cc4c(cc(-c5ccc(OC)cc5)c5c4ccc4c6ccccc6sc45)cc3c3ccc4c5ccccc5sc4c23)cc1
InChIInChI=1S/C48H30O2S2/c1-49-31-15-11-27(12-16-31)41-25-29-23-40-30(24-39(29)35-19-21-37-33-7-3-5-9-43(33)51-47(37)45(35)41)26-42(28-13-17-32(50-2)18-14-28)46-36(40)20-22-38-34-8-4-6-10-44(34)52-48(38)46/h3-26H,1-2H3
InChIKeyFUDZHFKAYOVYCS-UHFFFAOYSA-N
MW702.90 g/mol
LogP14.39
Rot. Bonds4

About 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

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 (PubChem CID 89417515) has the molecular formula C48H30O2S2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,35-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
PubChem CID89417515
Molecular FormulaC48H30O2S2
Molecular Weight702.90 g/mol
Exact Mass702.17
IUPAC Name17,35-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
SMILESCOc1ccc(-c2cc3cc4c(cc(-c5ccc(OC)cc5)c5c4ccc4c6ccccc6sc45)cc3c3ccc4c5ccccc5sc4c23)cc1
InChIInChI=1S/C48H30O2S2/c1-49-31-15-11-27(12-16-31)41-25-29-23-40-30(24-39(29)35-19-21-37-33-7-3-5-9-43(33)51-47(37)45(35)41)26-42(28-13-17-32(50-2)18-14-28)46-36(40)20-22-38-34-8-4-6-10-44(34)52-48(38)46/h3-26H,1-2H3
InChIKeyFUDZHFKAYOVYCS-UHFFFAOYSA-N
XLogP14.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17,35-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 with MolForge

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Related Compounds

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
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
17,35-bis(4-methoxyphenyl)-14,14,32,32-tetramethylnonacyclo[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 89417508
9-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186430
19-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156501477
10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 153472047
2,4-diphenyl-6-[2-(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-15-yl)phenyl]-1,3,5-triazine
CID 170268962
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
3-methoxy-5-phenylbenzo[a]anthracene
CID 24786261
17-(10-dibenzothiophen-3-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122426727
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc3cc4c(cc(-c5ccc(OC)cc5)c5c4ccc4c6ccccc6sc45)cc3c3ccc4c5ccccc5sc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is FUDZHFKAYOVYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O2S2/c1-49-31-15-11-27(12-16-31)41-25-29-23-40-30(24-39(29)35-19-21-37-33-7-3-5-9-43(33)51-47(37)45(35)41)26-42(28-13-17-32(50-2)18-14-28)46-36(40)20-22-38-34-8-4-6-10-44(34)52-48(38)46/h3-26H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 702.90 g/mol, XLogP of 14.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89417515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).