2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]

C47H60O4 — CID 58544758

IUPAC2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]
SMILESCCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(C)ccc3-c3ccc(C)cc31)c1cc(OCC(C)CC)c(OCC(C)CC)cc1-2
InChIInChI=1S/C47H60O4/c1-11-29(5)25-48-43-21-37-38-22-44(49-26-30(6)12-2)46(51-28-32(8)14-4)24-42(38)47(41(37)23-45(43)50-27-31(7)13-3)39-19-33(9)15-17-35(39)36-18-16-34(10)20-40(36)47/h15-24,29-32H,11-14,25-28H2,1-10H3
InChIKeyKQCQGHAMIVMUBU-UHFFFAOYSA-N
MW688.99 g/mol
LogP12.35
Rot. Bonds16

About 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]

2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene] (PubChem CID 58544758) has the molecular formula C47H60O4 and a molecular weight of 688.99 g/mol. Its IUPAC name is 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]
PubChem CID58544758
Molecular FormulaC47H60O4
Molecular Weight688.99 g/mol
Exact Mass688.45
IUPAC Name2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]
SMILESCCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(C)ccc3-c3ccc(C)cc31)c1cc(OCC(C)CC)c(OCC(C)CC)cc1-2
InChIInChI=1S/C47H60O4/c1-11-29(5)25-48-43-21-37-38-22-44(49-26-30(6)12-2)46(51-28-32(8)14-4)24-42(38)47(41(37)23-45(43)50-27-31(7)13-3)39-19-33(9)15-17-35(39)36-18-16-34(10)20-40(36)47/h15-24,29-32H,11-14,25-28H2,1-10H3
InChIKeyKQCQGHAMIVMUBU-UHFFFAOYSA-N
XLogP12.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.99
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene] with MolForge

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Related Compounds

CID 89075733
CID 89075733
CID 89263922
CID 89263922
[5-methyl-2-(2-methylbutoxy)phenyl]methanol
CID 63325195
2,7-dimethyl-9,9-bis(3-methylpentyl)fluorene
CID 59378942
2,7,7'-trimethyl-9,9'-spirobi[fluorene]-2'-amine
CID 58309340
N-methyl-1-[5-methyl-2-(2-methylbutoxy)phenyl]ethanamine
CID 62103815
9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene
CID 102469919
5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
CID 78986414
2,2',3',6',7,7'-hexamethyl-9,9'-spirobi[fluorene];methane
CID 158619451
2',7'-dimethyl-9,9'-spirobi[fluorene]-2,3,6,7-tetramine
CID 163763499
CID 58607554
CID 58607554
9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene
CID 123187495

Frequently Asked Questions

What is the IUPAC name of 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]?
The IUPAC name of 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene] (CID 58544758) is 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene].
What is the SMILES notation for 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]?
The canonical SMILES for 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene] is CCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(C)ccc3-c3ccc(C)cc31)c1cc(OCC(C)CC)c(OCC(C)CC)cc1-2.
What is the InChIKey of 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]?
The InChIKey is KQCQGHAMIVMUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O4/c1-11-29(5)25-48-43-21-37-38-22-44(49-26-30(6)12-2)46(51-28-32(8)14-4)24-42(38)47(41(37)23-45(43)50-27-31(7)13-3)39-19-33(9)15-17-35(39)36-18-16-34(10)20-40(36)47/h15-24,29-32H,11-14,25-28H2,1-10H3.
What are the key properties of 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene]?
2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene] has a molecular weight of 688.99 g/mol, XLogP of 12.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dimethyl-2,3,6,7-tetrakis(2-methylbutoxy)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 58544758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).