7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene

C30H28S2 — CID 102525552

IUPAC7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
SMILESCCCCc1ccc2c(ccc3c2sc2c4ccc5cc(CCCC)ccc5c4sc32)c1
InChIInChI=1S/C30H28S2/c1-3-5-7-19-9-13-23-21(17-19)11-15-25-27(23)31-30-26-16-12-22-18-20(8-6-4-2)10-14-24(22)28(26)32-29(25)30/h9-18H,3-8H2,1-2H3
InChIKeyCRAJROUXASNJTH-UHFFFAOYSA-N
MW452.69 g/mol
LogP10.26
Rot. Bonds6

About 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene

7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene (PubChem CID 102525552) has the molecular formula C30H28S2 and a molecular weight of 452.69 g/mol. Its IUPAC name is 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene.

Molecular Properties

Compound Name7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
PubChem CID102525552
Molecular FormulaC30H28S2
Molecular Weight452.69 g/mol
Exact Mass452.16
IUPAC Name7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
SMILESCCCCc1ccc2c(ccc3c2sc2c4ccc5cc(CCCC)ccc5c4sc32)c1
InChIInChI=1S/C30H28S2/c1-3-5-7-19-9-13-23-21(17-19)11-15-25-27(23)31-30-26-16-12-22-18-20(8-6-4-2)10-14-24(22)28(26)32-29(25)30/h9-18H,3-8H2,1-2H3
InChIKeyCRAJROUXASNJTH-UHFFFAOYSA-N
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene with MolForge

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Related Compounds

7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
2-butyl-6-propylnaphthalene
CID 58232616
2-butyl-6-propylnaphthalene;propane
CID 123540121
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
CID 122229155
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
17-butyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89116958

Frequently Asked Questions

What is the IUPAC name of 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene?
The IUPAC name of 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene (CID 102525552) is 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene.
What is the SMILES notation for 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene?
The canonical SMILES for 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene is CCCCc1ccc2c(ccc3c2sc2c4ccc5cc(CCCC)ccc5c4sc32)c1.
What is the InChIKey of 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene?
The InChIKey is CRAJROUXASNJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28S2/c1-3-5-7-19-9-13-23-21(17-19)11-15-25-27(23)31-30-26-16-12-22-18-20(8-6-4-2)10-14-24(22)28(26)32-29(25)30/h9-18H,3-8H2,1-2H3.
What are the key properties of 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene?
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene has a molecular weight of 452.69 g/mol, XLogP of 10.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene is sourced from PubChem (CID 102525552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).