3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

C71H86S4 — CID 123921449

IUPAC3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
SMILESCCCCC(CC)Cc1ccc(C2(c3ccc(CC(CC)CCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(CC(CC)CCCC)cc2)c2ccc(CC(CC)CCCC)cc2)cc1
InChIInChI=1S/C71H86S4/c1-9-17-21-49(14-6)45-53-26-34-57(35-27-53)70(56-32-24-52(25-33-56)44-48(13-5)20-12-4)60-40-42-72-64(60)66-62(70)68-69(74-66)63-67(75-68)65-61(41-43-73-65)71(63,58-36-28-54(29-37-58)46-50(15-7)22-18-10-2)59-38-30-55(31-39-59)47-51(16-8)23-19-11-3/h24-43,48-51H,9-23,44-47H2,1-8H3
InChIKeyWLHSUZUWFOUTAF-UHFFFAOYSA-N
MW1067.74 g/mol
LogP22.46
Rot. Bonds27

About 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene (PubChem CID 123921449) has the molecular formula C71H86S4 and a molecular weight of 1067.74 g/mol. Its IUPAC name is 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene.

Molecular Properties

Compound Name3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
PubChem CID123921449
Molecular FormulaC71H86S4
Molecular Weight1067.74 g/mol
Exact Mass1066.56
IUPAC Name3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
SMILESCCCCC(CC)Cc1ccc(C2(c3ccc(CC(CC)CCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(CC(CC)CCCC)cc2)c2ccc(CC(CC)CCCC)cc2)cc1
InChIInChI=1S/C71H86S4/c1-9-17-21-49(14-6)45-53-26-34-57(35-27-53)70(56-32-24-52(25-33-56)44-48(13-5)20-12-4)60-40-42-72-64(60)66-62(70)68-69(74-66)63-67(75-68)65-61(41-43-73-65)71(63,58-36-28-54(29-37-58)46-50(15-7)22-18-10-2)59-38-30-55(31-39-59)47-51(16-8)23-19-11-3/h24-43,48-51H,9-23,44-47H2,1-8H3
InChIKeyWLHSUZUWFOUTAF-UHFFFAOYSA-N
XLogP22.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.74
LogP ≤ 522.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene with MolForge

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Related Compounds

3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 139034169
7,19-dibromo-10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene;10,10,23,23-tetrakis[4-(2-butyloctyl)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 167574891
3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 153448682
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
CID 159536609
2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]
CID 102360238
1-ethoxy-4-(2-ethylhexyl)benzene
CID 91334560
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
CID 66035269
7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 123913314
5,5,23,23-tetrakis(4-hexylphenyl)-9,14,19-trithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaene
CID 122389919
2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-8,20-dicarbaldehyde
CID 148593603
1-(2-ethylpentyl)-4-phenylbenzene
CID 90914165

Frequently Asked Questions

What is the IUPAC name of 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The IUPAC name of 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene (CID 123921449) is 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene.
What is the SMILES notation for 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The canonical SMILES for 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene is CCCCC(CC)Cc1ccc(C2(c3ccc(CC(CC)CCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(CC(CC)CCCC)cc2)c2ccc(CC(CC)CCCC)cc2)cc1.
What is the InChIKey of 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The InChIKey is WLHSUZUWFOUTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H86S4/c1-9-17-21-49(14-6)45-53-26-34-57(35-27-53)70(56-32-24-52(25-33-56)44-48(13-5)20-12-4)60-40-42-72-64(60)66-62(70)68-69(74-66)63-67(75-68)65-61(41-43-73-65)71(63,58-36-28-54(29-37-58)46-50(15-7)22-18-10-2)59-38-30-55(31-39-59)47-51(16-8)23-19-11-3/h24-43,48-51H,9-23,44-47H2,1-8H3.
What are the key properties of 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene has a molecular weight of 1067.74 g/mol, XLogP of 22.46, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,13-tris[4-(2-ethylhexyl)phenyl]-13-[4-(2-ethylpentyl)phenyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene is sourced from PubChem (CID 123921449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).