17-(4-methoxyphenyl)-35-(4-methylphenyl)-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

C48H30O3 — CID 89416968

IUPAC17-(4-methoxyphenyl)-35-(4-methylphenyl)-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
SMILESCOc1ccc(-c2cc3cc4c(cc(-c5ccc(C)cc5)c5cc6c(cc54)oc4ccccc46)cc3c3cc4oc5ccccc5c4cc23)cc1
InChIInChI=1S/C48H30O3/c1-27-11-13-28(14-12-27)35-19-30-21-38-31(22-37(30)41-25-47-43(23-39(35)41)33-7-3-5-9-45(33)50-47)20-36(29-15-17-32(49-2)18-16-29)40-24-44-34-8-4-6-10-46(34)51-48(44)26-42(38)40/h3-26H,1-2H3
InChIKeyXGBCHWCIZAOJBP-UHFFFAOYSA-N
MW654.77 g/mol
LogP13.75
Rot. Bonds3

About 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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

17-(4-methoxyphenyl)-35-(4-methylphenyl)-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 (PubChem CID 89416968) has the molecular formula C48H30O3 and a molecular weight of 654.77 g/mol. Its IUPAC name is 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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.

Molecular Properties

Compound Name17-(4-methoxyphenyl)-35-(4-methylphenyl)-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
PubChem CID89416968
Molecular FormulaC48H30O3
Molecular Weight654.77 g/mol
Exact Mass654.22
IUPAC Name17-(4-methoxyphenyl)-35-(4-methylphenyl)-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
SMILESCOc1ccc(-c2cc3cc4c(cc(-c5ccc(C)cc5)c5cc6c(cc54)oc4ccccc46)cc3c3cc4oc5ccccc5c4cc23)cc1
InChIInChI=1S/C48H30O3/c1-27-11-13-28(14-12-27)35-19-30-21-38-31(22-37(30)41-25-47-43(23-39(35)41)33-7-3-5-9-45(33)50-47)20-36(29-15-17-32(49-2)18-16-29)40-24-44-34-8-4-6-10-46(34)51-48(44)26-42(38)40/h3-26H,1-2H3
InChIKeyXGBCHWCIZAOJBP-UHFFFAOYSA-N
XLogP13.75
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 513.75
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)-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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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?
The IUPAC name of 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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 (CID 89416968) is 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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.
What is the SMILES notation for 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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?
The canonical SMILES for 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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 is COc1ccc(-c2cc3cc4c(cc(-c5ccc(C)cc5)c5cc6c(cc54)oc4ccccc46)cc3c3cc4oc5ccccc5c4cc23)cc1.
What is the InChIKey of 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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?
The InChIKey is XGBCHWCIZAOJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O3/c1-27-11-13-28(14-12-27)35-19-30-21-38-31(22-37(30)41-25-47-43(23-39(35)41)33-7-3-5-9-45(33)50-47)20-36(29-15-17-32(49-2)18-16-29)40-24-44-34-8-4-6-10-46(34)51-48(44)26-42(38)40/h3-26H,1-2H3.
What are the key properties of 17-(4-methoxyphenyl)-35-(4-methylphenyl)-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?
17-(4-methoxyphenyl)-35-(4-methylphenyl)-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 has a molecular weight of 654.77 g/mol, XLogP of 13.75, 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)-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 is sourced from PubChem (CID 89416968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).