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

C58H30O2S2 — CID 89416986

IUPAC17,35-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
SMILESc1ccc2c(c1)oc1cc3c(cc12)c(-c1ccc2sc4ccccc4c2c1)cc1cc2c(cc(-c4ccc5sc6ccccc6c5c4)c4cc5c(cc42)oc2ccccc25)cc13
InChIInChI=1S/C58H30O2S2/c1-5-13-51-35(9-1)47-27-43-39(31-17-19-57-49(21-31)37-11-3-7-15-55(37)61-57)23-33-26-42-34(25-41(33)45(43)29-53(47)59-51)24-40(32-18-20-58-50(22-32)38-12-4-8-16-56(38)62-58)44-28-48-36-10-2-6-14-52(36)60-54(48)30-46(42)44/h1-30H
InChIKeyZIBIEEDRJZIAEF-UHFFFAOYSA-N
MW823.01 g/mol
LogP18.17
Rot. Bonds2

About 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

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 (PubChem CID 89416986) has the molecular formula C58H30O2S2 and a molecular weight of 823.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,35-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
PubChem CID89416986
Molecular FormulaC58H30O2S2
Molecular Weight823.01 g/mol
Exact Mass822.17
IUPAC Name17,35-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
SMILESc1ccc2c(c1)oc1cc3c(cc12)c(-c1ccc2sc4ccccc4c2c1)cc1cc2c(cc(-c4ccc5sc6ccccc6c5c4)c4cc5c(cc42)oc2ccccc25)cc13
InChIInChI=1S/C58H30O2S2/c1-5-13-51-35(9-1)47-27-43-39(31-17-19-57-49(21-31)37-11-3-7-15-55(37)61-57)23-33-26-42-34(25-41(33)45(43)29-53(47)59-51)24-40(32-18-20-58-50(22-32)38-12-4-8-16-56(38)62-58)44-28-48-36-10-2-6-14-52(36)60-54(48)30-46(42)44/h1-30H
InChIKeyZIBIEEDRJZIAEF-UHFFFAOYSA-N
XLogP18.17
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.01
LogP ≤ 518.17
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-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 with MolForge

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Related Compounds

21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 123660070
15-dibenzothiophen-3-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90337199
7-dibenzothiophen-2-yl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 153303323
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130185550
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
2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
9-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185908
2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
CID 154595828
20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 163891654
2-[8-(2-dibenzothiophen-2-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170191928
2-dibenzofuran-2-yl-6-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)pyridine
CID 137466524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 89416986) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)oc1cc3c(cc12)c(-c1ccc2sc4ccccc4c2c1)cc1cc2c(cc(-c4ccc5sc6ccccc6c5c4)c4cc5c(cc42)oc2ccccc25)cc13.
What is the InChIKey of 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?
The InChIKey is ZIBIEEDRJZIAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30O2S2/c1-5-13-51-35(9-1)47-27-43-39(31-17-19-57-49(21-31)37-11-3-7-15-55(37)61-57)23-33-26-42-34(25-41(33)45(43)29-53(47)59-51)24-40(32-18-20-58-50(22-32)38-12-4-8-16-56(38)62-58)44-28-48-36-10-2-6-14-52(36)60-54(48)30-46(42)44/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 823.01 g/mol, XLogP of 18.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89416986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).