ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene

C66H96 — CID 158781972

IUPACethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene
SMILESCC.CC.CC.CC.CC.CC.CCc1cc2c3cc(CC)c(CC)cc3c3cc(CC)c(CC)cc3c2cc1CC.CCc1ccc2c(c1)c1ccc(CC)cc1c1ccc(CC)cc21
InChIInChI=1S/C30H36.C24H24.6C2H6/c1-7-19-13-25-26(14-20(19)8-2)28-16-22(10-4)24(12-6)18-30(28)29-17-23(11-5)21(9-3)15-27(25)29;1-4-16-7-10-19-22(13-16)20-11-8-17(5-2)15-24(20)21-12-9-18(6-3)14-23(19)21;6*1-2/h13-18H,7-12H2,1-6H3;7-15H,4-6H2,1-3H3;6*1-2H3
InChIKeyIRERIQNAOUFZDS-UHFFFAOYSA-N
MW889.49 g/mol
LogP21.51
Rot. Bonds9

About ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene

ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene (PubChem CID 158781972) has the molecular formula C66H96 and a molecular weight of 889.49 g/mol. Its IUPAC name is ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene.

Molecular Properties

Compound Nameethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene
PubChem CID158781972
Molecular FormulaC66H96
Molecular Weight889.49 g/mol
Exact Mass888.75
IUPAC Nameethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene
SMILESCC.CC.CC.CC.CC.CC.CCc1cc2c3cc(CC)c(CC)cc3c3cc(CC)c(CC)cc3c2cc1CC.CCc1ccc2c(c1)c1ccc(CC)cc1c1ccc(CC)cc21
InChIInChI=1S/C30H36.C24H24.6C2H6/c1-7-19-13-25-26(14-20(19)8-2)28-16-22(10-4)24(12-6)18-30(28)29-17-23(11-5)21(9-3)15-27(25)29;1-4-16-7-10-19-22(13-16)20-11-8-17(5-2)15-24(20)21-12-9-18(6-3)14-23(19)21;6*1-2/h13-18H,7-12H2,1-6H3;7-15H,4-6H2,1-3H3;6*1-2H3
InChIKeyIRERIQNAOUFZDS-UHFFFAOYSA-N
XLogP21.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.49
LogP ≤ 521.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene?
The IUPAC name of ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene (CID 158781972) is ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene.
What is the SMILES notation for ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene?
The canonical SMILES for ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene is CC.CC.CC.CC.CC.CC.CCc1cc2c3cc(CC)c(CC)cc3c3cc(CC)c(CC)cc3c2cc1CC.CCc1ccc2c(c1)c1ccc(CC)cc1c1ccc(CC)cc21.
What is the InChIKey of ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene?
The InChIKey is IRERIQNAOUFZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36.C24H24.6C2H6/c1-7-19-13-25-26(14-20(19)8-2)28-16-22(10-4)24(12-6)18-30(28)29-17-23(11-5)21(9-3)15-27(25)29;1-4-16-7-10-19-22(13-16)20-11-8-17(5-2)15-24(20)21-12-9-18(6-3)14-23(19)21;6*1-2/h13-18H,7-12H2,1-6H3;7-15H,4-6H2,1-3H3;6*1-2H3.
What are the key properties of ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene?
ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene has a molecular weight of 889.49 g/mol, XLogP of 21.51, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene is sourced from PubChem (CID 158781972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).