9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C40H58S2 — CID 139035478

IUPAC9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCC1(CCCCCC)c2cc3c(cc2-c2sccc21)C(CCCCCC)(CCCCCC)c1ccsc1-3
InChIInChI=1S/C40H58S2/c1-5-9-13-17-23-39(24-18-14-10-6-2)33-21-27-41-37(33)31-30-36-32(29-35(31)39)38-34(22-28-42-38)40(36,25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-30H,5-20,23-26H2,1-4H3
InChIKeyBDPYOVSCVSVMSG-UHFFFAOYSA-N
MW603.04 g/mol
LogP14.22
Rot. Bonds20

About 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 139035478) has the molecular formula C40H58S2 and a molecular weight of 603.04 g/mol. Its IUPAC name is 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID139035478
Molecular FormulaC40H58S2
Molecular Weight603.04 g/mol
Exact Mass602.40
IUPAC Name9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCC1(CCCCCC)c2cc3c(cc2-c2sccc21)C(CCCCCC)(CCCCCC)c1ccsc1-3
InChIInChI=1S/C40H58S2/c1-5-9-13-17-23-39(24-18-14-10-6-2)33-21-27-41-37(33)31-30-36-32(29-35(31)39)38-34(22-28-42-38)40(36,25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-30H,5-20,23-26H2,1-4H3
InChIKeyBDPYOVSCVSVMSG-UHFFFAOYSA-N
XLogP14.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.04
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 139035478) is 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCC1(CCCCCC)c2cc3c(cc2-c2sccc21)C(CCCCCC)(CCCCCC)c1ccsc1-3.
What is the InChIKey of 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is BDPYOVSCVSVMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58S2/c1-5-9-13-17-23-39(24-18-14-10-6-2)33-21-27-41-37(33)31-30-36-32(29-35(31)39)38-34(22-28-42-38)40(36,25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-30H,5-20,23-26H2,1-4H3.
What are the key properties of 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 603.04 g/mol, XLogP of 14.22, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 139035478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).