8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene

C34H38S4 — CID 162784825

IUPAC8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene
SMILESCCCCCCc1ccc2c(c1)SC1c3cc4c(cc3SC21)C1Sc2cc(CCCCCC)ccc2C1S4
InChIInChI=1S/C34H38S4/c1-3-5-7-9-11-21-13-15-23-27(17-21)35-33-25-19-30-26(20-29(25)37-31(23)33)34-32(38-30)24-16-14-22(18-28(24)36-34)12-10-8-6-4-2/h13-20,31-34H,3-12H2,1-2H3
InChIKeyRBCGKUWUGQVLDN-UHFFFAOYSA-N
MW574.95 g/mol
LogP11.92
Rot. Bonds10

About 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene

8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene (PubChem CID 162784825) has the molecular formula C34H38S4 and a molecular weight of 574.95 g/mol. Its IUPAC name is 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene.

Molecular Properties

Compound Name8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene
PubChem CID162784825
Molecular FormulaC34H38S4
Molecular Weight574.95 g/mol
Exact Mass574.19
IUPAC Name8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene
SMILESCCCCCCc1ccc2c(c1)SC1c3cc4c(cc3SC21)C1Sc2cc(CCCCCC)ccc2C1S4
InChIInChI=1S/C34H38S4/c1-3-5-7-9-11-21-13-15-23-27(17-21)35-33-25-19-30-26(20-29(25)37-31(23)33)34-32(38-30)24-16-14-22(18-28(24)36-34)12-10-8-6-4-2/h13-20,31-34H,3-12H2,1-2H3
InChIKeyRBCGKUWUGQVLDN-UHFFFAOYSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.95
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-di(tetradecyl)benzene
CID 91053224
1-butyl-4-nonylbenzene
CID 59545302
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
1,2-dimethyl-4-octylbenzene
CID 14044616
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
1,2-dibromo-4-hexylbenzene
CID 54422362
4-octylbenzene-1,2-dithiol
CID 139661282

Frequently Asked Questions

What is the IUPAC name of 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene?
The IUPAC name of 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene (CID 162784825) is 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene.
What is the SMILES notation for 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene?
The canonical SMILES for 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene is CCCCCCc1ccc2c(c1)SC1c3cc4c(cc3SC21)C1Sc2cc(CCCCCC)ccc2C1S4.
What is the InChIKey of 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene?
The InChIKey is RBCGKUWUGQVLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38S4/c1-3-5-7-9-11-21-13-15-23-27(17-21)35-33-25-19-30-26(20-29(25)37-31(23)33)34-32(38-30)24-16-14-22(18-28(24)36-34)12-10-8-6-4-2/h13-20,31-34H,3-12H2,1-2H3.
What are the key properties of 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene?
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene has a molecular weight of 574.95 g/mol, XLogP of 11.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene is sourced from PubChem (CID 162784825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).