12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene

C48H26O2S — CID 130213701

IUPAC12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
SMILESc1ccc2c(c1)oc1cc3c(cc12)c(-c1c2ccccc2c(-c2ccc4c(c2)sc2ccccc24)c2ccccc12)cc1c2ccccc2oc31
InChIInChI=1S/C48H26O2S/c1-3-16-34-32(14-1)46(27-21-22-31-30-13-7-10-20-44(30)51-45(31)23-27)33-15-2-4-17-35(33)47(34)38-25-39-29-12-6-9-19-42(29)50-48(39)40-26-43-37(24-36(38)40)28-11-5-8-18-41(28)49-43/h1-26H
InChIKeyMVBPJPMUQBMIQF-UHFFFAOYSA-N
MW666.80 g/mol
LogP14.65
Rot. Bonds2

About 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene

12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene (PubChem CID 130213701) has the molecular formula C48H26O2S and a molecular weight of 666.80 g/mol. Its IUPAC name is 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
PubChem CID130213701
Molecular FormulaC48H26O2S
Molecular Weight666.80 g/mol
Exact Mass666.17
IUPAC Name12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
SMILESc1ccc2c(c1)oc1cc3c(cc12)c(-c1c2ccccc2c(-c2ccc4c(c2)sc2ccccc24)c2ccccc12)cc1c2ccccc2oc31
InChIInChI=1S/C48H26O2S/c1-3-16-34-32(14-1)46(27-21-22-31-30-13-7-10-20-44(30)51-45(31)23-27)33-15-2-4-17-35(33)47(34)38-25-39-29-12-6-9-19-42(29)50-48(39)40-26-43-37(24-36(38)40)28-11-5-8-18-41(28)49-43/h1-26H
InChIKeyMVBPJPMUQBMIQF-UHFFFAOYSA-N
XLogP14.65
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene with MolForge

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Related Compounds

12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 163540975
12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 130213296
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
10-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743671
2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 176746333
7-(10-dibenzothiophen-2-ylanthracen-9-yl)-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene;7-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;7-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,23-dioxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene;19-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,23-dioxahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene;20-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 163515214
7-(10-dibenzothiophen-3-ylanthracen-9-yl)-[1]benzofuro[5,6-b][1]benzofuran
CID 176743329
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
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-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
CID 118503667
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
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

Frequently Asked Questions

What is the IUPAC name of 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The IUPAC name of 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene (CID 130213701) is 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene.
What is the SMILES notation for 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The canonical SMILES for 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene is c1ccc2c(c1)oc1cc3c(cc12)c(-c1c2ccccc2c(-c2ccc4c(c2)sc2ccccc24)c2ccccc12)cc1c2ccccc2oc31.
What is the InChIKey of 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
The InChIKey is MVBPJPMUQBMIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26O2S/c1-3-16-34-32(14-1)46(27-21-22-31-30-13-7-10-20-44(30)51-45(31)23-27)33-15-2-4-17-35(33)47(34)38-25-39-29-12-6-9-19-42(29)50-48(39)40-26-43-37(24-36(38)40)28-11-5-8-18-41(28)49-43/h1-26H.
What are the key properties of 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene?
12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene has a molecular weight of 666.80 g/mol, XLogP of 14.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene is sourced from PubChem (CID 130213701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).