7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C46H78GeS2 — CID 71583791

IUPAC7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCCCCCCC/C=C/CCC[Ge]1(CCC/C=C/CCCCCCCCCCCCCC)c2ccsc2-c2sccc21
InChIInChI=1S/C46H78GeS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47(43-37-41-48-45(43)46-44(47)38-42-49-46)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,37-38,41-42H,3-28,33-36,39-40H2,1-2H3/b31-29+,32-30+
InChIKeyJSBGFMFTOCXQNQ-JWTBXLROSA-N
MW767.87 g/mol
LogP16.21
Rot. Bonds34

About 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 71583791) has the molecular formula C46H78GeS2 and a molecular weight of 767.87 g/mol. Its IUPAC name is 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID71583791
Molecular FormulaC46H78GeS2
Molecular Weight767.87 g/mol
Exact Mass768.48
IUPAC Name7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCCCCCCC/C=C/CCC[Ge]1(CCC/C=C/CCCCCCCCCCCCCC)c2ccsc2-c2sccc21
InChIInChI=1S/C46H78GeS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47(43-37-41-48-45(43)46-44(47)38-42-49-46)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,37-38,41-42H,3-28,33-36,39-40H2,1-2H3/b31-29+,32-30+
InChIKeyJSBGFMFTOCXQNQ-JWTBXLROSA-N
XLogP16.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.87
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
CID 141188618
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 71583791) is 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCCCCCCC/C=C/CCC[Ge]1(CCC/C=C/CCCCCCCCCCCCCC)c2ccsc2-c2sccc21.
What is the InChIKey of 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is JSBGFMFTOCXQNQ-JWTBXLROSA-N. The full InChI is InChI=1S/C46H78GeS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47(43-37-41-48-45(43)46-44(47)38-42-49-46)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,37-38,41-42H,3-28,33-36,39-40H2,1-2H3/b31-29+,32-30+.
What are the key properties of 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 767.87 g/mol, XLogP of 16.21, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 71583791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).