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

C48H30O2S2 — CID 89417541

IUPAC17,35-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
SMILESCOc1ccc(-c2cc3cc4c(cc(-c5ccc(OC)cc5)c5cc6c(cc54)sc4ccccc46)cc3c3cc4sc5ccccc5c4cc23)cc1
InChIInChI=1S/C48H30O2S2/c1-49-31-15-11-27(12-16-31)35-19-29-21-38-30(22-37(29)41-25-47-43(23-39(35)41)33-7-3-5-9-45(33)51-47)20-36(28-13-17-32(50-2)18-14-28)40-24-44-34-8-4-6-10-46(34)52-48(44)26-42(38)40/h3-26H,1-2H3
InChIKeyCYXZOSBRRNPFKD-UHFFFAOYSA-N
MW702.90 g/mol
LogP14.39
Rot. Bonds4

About 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

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 (PubChem CID 89417541) has the molecular formula C48H30O2S2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,35-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
PubChem CID89417541
Molecular FormulaC48H30O2S2
Molecular Weight702.90 g/mol
Exact Mass702.17
IUPAC Name17,35-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
SMILESCOc1ccc(-c2cc3cc4c(cc(-c5ccc(OC)cc5)c5cc6c(cc54)sc4ccccc46)cc3c3cc4sc5ccccc5c4cc23)cc1
InChIInChI=1S/C48H30O2S2/c1-49-31-15-11-27(12-16-31)35-19-29-21-38-30(22-37(29)41-25-47-43(23-39(35)41)33-7-3-5-9-45(33)51-47)20-36(28-13-17-32(50-2)18-14-28)40-24-44-34-8-4-6-10-46(34)52-48(44)26-42(38)40/h3-26H,1-2H3
InChIKeyCYXZOSBRRNPFKD-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)-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 with MolForge

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Related Compounds

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CID 90310220
17,35-di(dibenzothiophen-2-yl)-7,25-dioxanonacyclo[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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc3cc4c(cc(-c5ccc(OC)cc5)c5cc6c(cc54)sc4ccccc46)cc3c3cc4sc5ccccc5c4cc23)cc1.
What is the InChIKey of 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?
The InChIKey is CYXZOSBRRNPFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O2S2/c1-49-31-15-11-27(12-16-31)35-19-29-21-38-30(22-37(29)41-25-47-43(23-39(35)41)33-7-3-5-9-45(33)51-47)20-36(28-13-17-32(50-2)18-14-28)40-24-44-34-8-4-6-10-46(34)52-48(44)26-42(38)40/h3-26H,1-2H3.
What are the key properties of 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?
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 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)-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 is sourced from PubChem (CID 89417541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).