1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]

C39H48O6 — CID 139480593

IUPAC1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]
SMILESC=CCOc1cc2c(c(OCC=C)c1OCC=C)C1(CC2(C)C)CC(C)(C)c2cc(OCC=C)c(OCC=C)c(OCC=C)c21
InChIInChI=1S/C39H48O6/c1-11-17-40-29-23-27-31(35(44-21-15-5)33(29)42-19-13-3)39(25-37(27,7)8)26-38(9,10)28-24-30(41-18-12-2)34(43-20-14-4)36(32(28)39)45-22-16-6/h11-16,23-24H,1-6,17-22,25-26H2,7-10H3
InChIKeyTVTLLQXCAGQOFI-UHFFFAOYSA-N
MW612.81 g/mol
LogP8.72
Rot. Bonds18

About 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]

1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene] (PubChem CID 139480593) has the molecular formula C39H48O6 and a molecular weight of 612.81 g/mol. Its IUPAC name is 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene].

Molecular Properties

Compound Name1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]
PubChem CID139480593
Molecular FormulaC39H48O6
Molecular Weight612.81 g/mol
Exact Mass612.35
IUPAC Name1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]
SMILESC=CCOc1cc2c(c(OCC=C)c1OCC=C)C1(CC2(C)C)CC(C)(C)c2cc(OCC=C)c(OCC=C)c(OCC=C)c21
InChIInChI=1S/C39H48O6/c1-11-17-40-29-23-27-31(35(44-21-15-5)33(29)42-19-13-3)39(25-37(27,7)8)26-38(9,10)28-24-30(41-18-12-2)34(43-20-14-4)36(32(28)39)45-22-16-6/h11-16,23-24H,1-6,17-22,25-26H2,7-10H3
InChIKeyTVTLLQXCAGQOFI-UHFFFAOYSA-N
XLogP8.72
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]?
The IUPAC name of 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene] (CID 139480593) is 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene].
What is the SMILES notation for 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]?
The canonical SMILES for 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene] is C=CCOc1cc2c(c(OCC=C)c1OCC=C)C1(CC2(C)C)CC(C)(C)c2cc(OCC=C)c(OCC=C)c(OCC=C)c21.
What is the InChIKey of 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]?
The InChIKey is TVTLLQXCAGQOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O6/c1-11-17-40-29-23-27-31(35(44-21-15-5)33(29)42-19-13-3)39(25-37(27,7)8)26-38(9,10)28-24-30(41-18-12-2)34(43-20-14-4)36(32(28)39)45-22-16-6/h11-16,23-24H,1-6,17-22,25-26H2,7-10H3.
What are the key properties of 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene]?
1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene] has a molecular weight of 612.81 g/mol, XLogP of 8.72, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1'-tetramethyl-4,4',5,5',6,6'-hexakis(prop-2-enoxy)-3,3'-spirobi[2H-indene] is sourced from PubChem (CID 139480593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).