22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene

C56H34O3S2 — CID 148511171

IUPAC22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene
SMILESC1=CC(C2CC3=C(c4cc5c(cc42)oc2ccccc25)C2c4cc5c(cc4C(c4cccc6c4sc4ccccc46)=CC2O3)oc2ccccc25)C2Sc3ccccc3C2=C1
InChIInChI=1S/C56H34O3S2/c1-5-19-45-29(11-1)41-23-43-39(25-47(41)57-45)37(35-17-9-15-33-31-13-3-7-21-51(31)60-55(33)35)27-49-53(43)54-44-24-42-30-12-2-6-20-46(30)58-48(42)26-40(44)38(28-50(54)59-49)36-18-10-16-34-32-14-4-8-22-52(32)61-56(34)36/h1-27,36,38,49,53,56H,28H2
InChIKeyMMNPDSVNMYFFFR-UHFFFAOYSA-N
MW819.02 g/mol
LogP15.42
Rot. Bonds2

About 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene

22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene (PubChem CID 148511171) has the molecular formula C56H34O3S2 and a molecular weight of 819.02 g/mol. Its IUPAC name is 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene.

Molecular Properties

Compound Name22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene
PubChem CID148511171
Molecular FormulaC56H34O3S2
Molecular Weight819.02 g/mol
Exact Mass818.19
IUPAC Name22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene
SMILESC1=CC(C2CC3=C(c4cc5c(cc42)oc2ccccc25)C2c4cc5c(cc4C(c4cccc6c4sc4ccccc46)=CC2O3)oc2ccccc25)C2Sc3ccccc3C2=C1
InChIInChI=1S/C56H34O3S2/c1-5-19-45-29(11-1)41-23-43-39(25-47(41)57-45)37(35-17-9-15-33-31-13-3-7-21-51(31)60-55(33)35)27-49-53(43)54-44-24-42-30-12-2-6-20-46(30)58-48(42)26-40(44)38(28-50(54)59-49)36-18-10-16-34-32-14-4-8-22-52(32)61-56(34)36/h1-27,36,38,49,53,56H,28H2
InChIKeyMMNPDSVNMYFFFR-UHFFFAOYSA-N
XLogP15.42
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene with MolForge

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Related Compounds

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CID 89516451
[7,21-Bis(3,5-difluorophenyl)-27-(trimethyl-lambda4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-lambda4-sulfane
CID 130328828
15-(3-Fluorophenyl)-12,18-dinaphthalen-2-yl-15-phenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 145743473
20-Dibenzothiophen-3-yl-15,15-bis(4-fluorophenyl)-12-phenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2(14),3(11),5,7,9,12,17(22),18,20,23,25,27-tridecaene
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12-Dibenzothiophen-4-yl-15-(3-fluorophenyl)-18-naphthalen-2-yl-15-phenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
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CID 157057983
CID 157057983
3,7-Bis[2-(4-fluorophenyl)ethynyl]dibenzofuran;3,7-bis[2-(4-fluorophenyl)ethynyl]dibenzothiophene;3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran;3,7-bis[2-(4-methylphenyl)ethynyl]dibenzothiophene;3,7-bis(2-phenylethynyl)dibenzofuran;3,7-bis(2-phenylethynyl)dibenzothiophene;1-hexyl-4-[2-[4-[2-[4-[2-(4-hexylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene;3-[2-(4-methylphenyl)ethynyl]-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]dibenzofuran;3-[2-(4-methylphenyl)ethynyl]-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]dibenzothiophene;1-(2-phenylethynyl)-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
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CID 157608799
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CID 158046776
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[3-[4-(3-Dibenzothiophen-3-ylphenyl)phenyl]-5-triphenylen-2-ylphenyl]-trimethylsilane;4-ethyl-6-[2-(trifluoromethyl)-4-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]dibenzothiophene;3-[3-[3-[3-(10-ethyltriphenylen-2-yl)phenyl]-5-(trifluoromethyl)phenyl]phenyl]dibenzofuran;2-[3-fluoro-5-[4-(3-fluoro-5-triphenylen-2-ylphenyl)phenyl]phenyl]dibenzofuran;3-[3-[4-(3-fluoro-5-triphenylen-2-ylphenyl)phenyl]-5-phenylphenyl]dibenzothiophene
CID 158197105

Frequently Asked Questions

What is the IUPAC name of 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene?
The IUPAC name of 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene (CID 148511171) is 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene.
What is the SMILES notation for 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene?
The canonical SMILES for 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene is C1=CC(C2CC3=C(c4cc5c(cc42)oc2ccccc25)C2c4cc5c(cc4C(c4cccc6c4sc4ccccc46)=CC2O3)oc2ccccc25)C2Sc3ccccc3C2=C1.
What is the InChIKey of 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene?
The InChIKey is MMNPDSVNMYFFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34O3S2/c1-5-19-45-29(11-1)41-23-43-39(25-47(41)57-45)37(35-17-9-15-33-31-13-3-7-21-51(31)60-55(33)35)27-49-53(43)54-44-24-42-30-12-2-6-20-46(30)58-48(42)26-40(44)38(28-50(54)59-49)36-18-10-16-34-32-14-4-8-22-52(32)61-56(34)36/h1-27,36,38,49,53,56H,28H2.
What are the key properties of 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene?
22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene has a molecular weight of 819.02 g/mol, XLogP of 15.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4,4a-dihydrodibenzothiophen-4-yl)-16-dibenzothiophen-4-yl-12,19,26-trioxanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),3(15),4,6,8,10,13,16,23(35),24,27,29,31,33-tetradecaene is sourced from PubChem (CID 148511171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).