9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene

C38H42S4 — CID 177492412

IUPAC9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
SMILESCCCCCCCCc1cc2ccc3c4cc5sc6c(ccc7cc(CCCCCCCC)sc76)c5cc4sc3c2s1
InChIInChI=1S/C38H42S4/c1-3-5-7-9-11-13-15-27-21-25-17-19-29-31-23-34-32(24-33(31)41-37(29)35(25)39-27)30-20-18-26-22-28(40-36(26)38(30)42-34)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyKPESMJBHVCPNHF-UHFFFAOYSA-N
MW627.02 g/mol
LogP14.66
Rot. Bonds14

About 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene

9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene (PubChem CID 177492412) has the molecular formula C38H42S4 and a molecular weight of 627.02 g/mol. Its IUPAC name is 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene.

Molecular Properties

Compound Name9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
PubChem CID177492412
Molecular FormulaC38H42S4
Molecular Weight627.02 g/mol
Exact Mass626.22
IUPAC Name9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
SMILESCCCCCCCCc1cc2ccc3c4cc5sc6c(ccc7cc(CCCCCCCC)sc76)c5cc4sc3c2s1
InChIInChI=1S/C38H42S4/c1-3-5-7-9-11-13-15-27-21-25-17-19-29-31-23-34-32(24-33(31)41-37(29)35(25)39-27)30-20-18-26-22-28(40-36(26)38(30)42-34)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyKPESMJBHVCPNHF-UHFFFAOYSA-N
XLogP14.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.02
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene with MolForge

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Related Compounds

6,17-dioctyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 70836998
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231
6,18-didodecyl-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410775
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
6,18-di(undecyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411074
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
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
5-decyl-14-methyl-4,13-dithiapentacyclo[9.7.0.02,10.03,7.012,16]octadeca-1(11),2(10),3(7),5,8,12(16),14,17-octaene
CID 163431982
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887

Frequently Asked Questions

What is the IUPAC name of 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene?
The IUPAC name of 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene (CID 177492412) is 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene.
What is the SMILES notation for 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene?
The canonical SMILES for 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene is CCCCCCCCc1cc2ccc3c4cc5sc6c(ccc7cc(CCCCCCCC)sc76)c5cc4sc3c2s1.
What is the InChIKey of 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene?
The InChIKey is KPESMJBHVCPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42S4/c1-3-5-7-9-11-13-15-27-21-25-17-19-29-31-23-34-32(24-33(31)41-37(29)35(25)39-27)30-20-18-26-22-28(40-36(26)38(30)42-34)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene?
9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene has a molecular weight of 627.02 g/mol, XLogP of 14.66, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene is sourced from PubChem (CID 177492412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).