6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene

C106H68O4S2 — CID 157149624

IUPAC6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
SMILESCc1cc(C)c(-c2c3ccc4c5oc6cc(-c7cccs7)ccc6c5c(-c5c(C)cc(C)cc5C)c5ccc(c6oc7cc(-c8cccs8)ccc7c26)c3c54)c(C)c1.c1ccc(-c2cc(-c3ccccc3)c3c(c2)oc2c3cc3ccc4c5oc6cc(-c7ccccc7)cc(-c7ccccc7)c6c5cc5ccc2c3c54)cc1
InChIInChI=1S/C54H38O2S2.C52H30O2/c1-27-21-29(3)45(30(4)22-27)49-37-15-17-40-48-38(16-18-39(47(37)48)53-51(49)35-13-11-33(25-41(35)55-53)43-9-7-19-57-43)50(46-31(5)23-28(2)24-32(46)6)52-36-14-12-34(44-10-8-20-58-44)26-42(36)56-54(40)52;1-5-13-31(14-6-1)37-27-41(33-17-9-3-10-18-33)49-43-25-35-22-24-40-48-36(21-23-39(47(35)48)51(43)53-45(49)29-37)26-44-50-42(34-19-11-4-12-20-34)28-38(30-46(50)54-52(40)44)32-15-7-2-8-16-32/h7-26H,1-6H3;1-30H
InChIKeyALCJUNAALZLZST-UHFFFAOYSA-N
MW1469.84 g/mol
LogP32.08
Rot. Bonds8

About 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene

6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene (PubChem CID 157149624) has the molecular formula C106H68O4S2 and a molecular weight of 1469.84 g/mol. Its IUPAC name is 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene.

Molecular Properties

Compound Name6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
PubChem CID157149624
Molecular FormulaC106H68O4S2
Molecular Weight1469.84 g/mol
Exact Mass1468.46
IUPAC Name6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
SMILESCc1cc(C)c(-c2c3ccc4c5oc6cc(-c7cccs7)ccc6c5c(-c5c(C)cc(C)cc5C)c5ccc(c6oc7cc(-c8cccs8)ccc7c26)c3c54)c(C)c1.c1ccc(-c2cc(-c3ccccc3)c3c(c2)oc2c3cc3ccc4c5oc6cc(-c7ccccc7)cc(-c7ccccc7)c6c5cc5ccc2c3c54)cc1
InChIInChI=1S/C54H38O2S2.C52H30O2/c1-27-21-29(3)45(30(4)22-27)49-37-15-17-40-48-38(16-18-39(47(37)48)53-51(49)35-13-11-33(25-41(35)55-53)43-9-7-19-57-43)50(46-31(5)23-28(2)24-32(46)6)52-36-14-12-34(44-10-8-20-58-44)26-42(36)56-54(40)52;1-5-13-31(14-6-1)37-27-41(33-17-9-3-10-18-33)49-43-25-35-22-24-40-48-36(21-23-39(47(35)48)51(43)53-45(49)29-37)26-44-50-42(34-19-11-4-12-20-34)28-38(30-46(50)54-52(40)44)32-15-7-2-8-16-32/h7-26H,1-6H3;1-30H
InChIKeyALCJUNAALZLZST-UHFFFAOYSA-N
XLogP32.08
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001469.84
LogP ≤ 532.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene with MolForge

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Related Compounds

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4-[15-(3,4-Difluorophenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl]dibenzofuran
CID 89516451
Anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314878
[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
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CID 135242829
CID 135242829
CID 135242835
CID 135242835
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
CID 145743518
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
CID 145743535
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
CID 157372150

Frequently Asked Questions

What is the IUPAC name of 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The IUPAC name of 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene (CID 157149624) is 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene.
What is the SMILES notation for 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The canonical SMILES for 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene is Cc1cc(C)c(-c2c3ccc4c5oc6cc(-c7cccs7)ccc6c5c(-c5c(C)cc(C)cc5C)c5ccc(c6oc7cc(-c8cccs8)ccc7c26)c3c54)c(C)c1.c1ccc(-c2cc(-c3ccccc3)c3c(c2)oc2c3cc3ccc4c5oc6cc(-c7ccccc7)cc(-c7ccccc7)c6c5cc5ccc2c3c54)cc1.
What is the InChIKey of 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The InChIKey is ALCJUNAALZLZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38O2S2.C52H30O2/c1-27-21-29(3)45(30(4)22-27)49-37-15-17-40-48-38(16-18-39(47(37)48)53-51(49)35-13-11-33(25-41(35)55-53)43-9-7-19-57-43)50(46-31(5)23-28(2)24-32(46)6)52-36-14-12-34(44-10-8-20-58-44)26-42(36)56-54(40)52;1-5-13-31(14-6-1)37-27-41(33-17-9-3-10-18-33)49-43-25-35-22-24-40-48-36(21-23-39(47(35)48)51(43)53-45(49)29-37)26-44-50-42(34-19-11-4-12-20-34)28-38(30-46(50)54-52(40)44)32-15-7-2-8-16-32/h7-26H,1-6H3;1-30H.
What are the key properties of 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene has a molecular weight of 1469.84 g/mol, XLogP of 32.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dithiophen-2-yl-11,25-bis(2,4,6-trimethylphenyl)-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-tetradecaene;6,8,20,22-tetraphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4,6,8,11,13,15(30),16(24),18,20,22,25,27-tetradecaene is sourced from PubChem (CID 157149624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).