19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene

C51H32OS — CID 130189595

IUPAC19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)ccc2-c2cc3c(cc21)oc1ccc2ccccc2c13
InChIInChI=1S/C51H32OS/c1-51(2)42-25-30(19-22-33(42)40-27-41-45(28-43(40)51)52-44-24-21-29-11-3-4-12-32(29)50(41)44)48-36-14-5-7-16-38(36)49(39-17-8-6-15-37(39)48)31-20-23-35-34-13-9-10-18-46(34)53-47(35)26-31/h3-28H,1-2H3
InChIKeyFHANNTLCFVGULV-UHFFFAOYSA-N
MW692.88 g/mol
LogP15.05
Rot. Bonds2

About 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene

19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene (PubChem CID 130189595) has the molecular formula C51H32OS and a molecular weight of 692.88 g/mol. Its IUPAC name is 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
PubChem CID130189595
Molecular FormulaC51H32OS
Molecular Weight692.88 g/mol
Exact Mass692.22
IUPAC Name19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)ccc2-c2cc3c(cc21)oc1ccc2ccccc2c13
InChIInChI=1S/C51H32OS/c1-51(2)42-25-30(19-22-33(42)40-27-41-45(28-43(40)51)52-44-24-21-29-11-3-4-12-32(29)50(41)44)48-36-14-5-7-16-38(36)49(39-17-8-6-15-37(39)48)31-20-23-35-34-13-9-10-18-46(34)53-47(35)26-31/h3-28H,1-2H3
InChIKeyFHANNTLCFVGULV-UHFFFAOYSA-N
XLogP15.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene with MolForge

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Related Compounds

16,16-dimethyl-19-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
CID 130189371
18-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
CID 130189677
7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran
CID 155007965
9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425921
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426884
21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
CID 126674040
18-(10-dibenzothiophen-3-ylanthracen-9-yl)-22,22-dimethyl-10-oxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene;19-(10-dibenzothiophen-3-ylanthracen-9-yl)-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene;20-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-3-oxahexacyclo[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;20-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 160756784
6-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130213484
18-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-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(21),17,19,23-undecaene
CID 130191050
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265135

Frequently Asked Questions

What is the IUPAC name of 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene?
The IUPAC name of 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene (CID 130189595) is 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene?
The canonical SMILES for 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene is CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)ccc2-c2cc3c(cc21)oc1ccc2ccccc2c13.
What is the InChIKey of 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene?
The InChIKey is FHANNTLCFVGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32OS/c1-51(2)42-25-30(19-22-33(42)40-27-41-45(28-43(40)51)52-44-24-21-29-11-3-4-12-32(29)50(41)44)48-36-14-5-7-16-38(36)49(39-17-8-6-15-37(39)48)31-20-23-35-34-13-9-10-18-46(34)53-47(35)26-31/h3-28H,1-2H3.
What are the key properties of 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene?
19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene has a molecular weight of 692.88 g/mol, XLogP of 15.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 130189595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).