2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one

C67H60O2 — CID 159075202

IUPAC2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one
SMILESCc1ccc2c(c1)C1(CC(=O)c3ccccc31)c1cc(C)ccc1-2.Cc1ccc2c(c1)C1(CC(=O)c3ccccc31)c1ccccc1-2.Cc1ccc2c(c1)C1(CCCCCCC1)c1cc(C)ccc1-2
InChIInChI=1S/C23H18O.C22H16O.C22H26/c1-14-7-9-16-17-10-8-15(2)12-21(17)23(20(16)11-14)13-22(24)18-5-3-4-6-19(18)23;1-14-10-11-16-15-6-2-4-8-18(15)22(20(16)12-14)13-21(23)17-7-3-5-9-19(17)22;1-16-8-10-18-19-11-9-17(2)15-21(19)22(20(18)14-16)12-6-4-3-5-7-13-22/h3-12H,13H2,1-2H3;2-12H,13H2,1H3;8-11,14-15H,3-7,12-13H2,1-2H3
InChIKeyKADXGKORAWPXGY-UHFFFAOYSA-N
MW897.22 g/mol
LogP16.42
Rot. Bonds

About 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one

2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one (PubChem CID 159075202) has the molecular formula C67H60O2 and a molecular weight of 897.22 g/mol. Its IUPAC name is 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one.

Molecular Properties

Compound Name2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one
PubChem CID159075202
Molecular FormulaC67H60O2
Molecular Weight897.22 g/mol
Exact Mass896.46
IUPAC Name2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one
SMILESCc1ccc2c(c1)C1(CC(=O)c3ccccc31)c1cc(C)ccc1-2.Cc1ccc2c(c1)C1(CC(=O)c3ccccc31)c1ccccc1-2.Cc1ccc2c(c1)C1(CCCCCCC1)c1cc(C)ccc1-2
InChIInChI=1S/C23H18O.C22H16O.C22H26/c1-14-7-9-16-17-10-8-15(2)12-21(17)23(20(16)11-14)13-22(24)18-5-3-4-6-19(18)23;1-14-10-11-16-15-6-2-4-8-18(15)22(20(16)12-14)13-21(23)17-7-3-5-9-19(17)22;1-16-8-10-18-19-11-9-17(2)15-21(19)22(20(18)14-16)12-6-4-3-5-7-13-22/h3-12H,13H2,1-2H3;2-12H,13H2,1H3;8-11,14-15H,3-7,12-13H2,1-2H3
InChIKeyKADXGKORAWPXGY-UHFFFAOYSA-N
XLogP16.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.22
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one with MolForge

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Related Compounds

2',7'-dimethylspiro[cyclotetradecane-1,9'-fluorene]
CID 59318763
3'-(4-methylphenyl)spiro[cyclopentane-1,9'-fluorene]
CID 58389877
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554
2'-tert-butylspiro[cyclohexane-1,9'-fluorene]
CID 168798514
2'-fluorospiro[cyclohexane-1,9'-fluorene]
CID 18740734
2'-methylspiro[cyclohexane-1,9'-thioxanthene]
CID 69166832
1,1-difluoro-2'-methylspiro[cyclobutane-3,9'-fluorene]
CID 163562486
N-(3-methylphenyl)-N-propan-2-ylspiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 59308398
ethane;4,4,6-trimethyl-2,3-dihydronaphthalen-1-one
CID 142087326
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
1',2-dimethylspiro[fluorene-9,3'-pyrrolidine]
CID 59757185
2-methyl-9,9'-spirobi[fluorene];2'-methylspiro[cyclohexane-4,9'-fluorene]-1-one;2'-methylspiro[1,2-dihydroindene-3,9'-fluorene];2'-methylspiro[1,3-dihydroindene-2,9'-fluorene];2-methylspiro[fluorene-9,3'-oxolane]
CID 160850236

Frequently Asked Questions

What is the IUPAC name of 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one?
The IUPAC name of 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one (CID 159075202) is 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one.
What is the SMILES notation for 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one?
The canonical SMILES for 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one is Cc1ccc2c(c1)C1(CC(=O)c3ccccc31)c1cc(C)ccc1-2.Cc1ccc2c(c1)C1(CC(=O)c3ccccc31)c1ccccc1-2.Cc1ccc2c(c1)C1(CCCCCCC1)c1cc(C)ccc1-2.
What is the InChIKey of 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one?
The InChIKey is KADXGKORAWPXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O.C22H16O.C22H26/c1-14-7-9-16-17-10-8-15(2)12-21(17)23(20(16)11-14)13-22(24)18-5-3-4-6-19(18)23;1-14-10-11-16-15-6-2-4-8-18(15)22(20(16)12-14)13-21(23)17-7-3-5-9-19(17)22;1-16-8-10-18-19-11-9-17(2)15-21(19)22(20(18)14-16)12-6-4-3-5-7-13-22/h3-12H,13H2,1-2H3;2-12H,13H2,1H3;8-11,14-15H,3-7,12-13H2,1-2H3.
What are the key properties of 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one?
2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one has a molecular weight of 897.22 g/mol, XLogP of 16.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dimethylspiro[cyclooctane-1,9'-fluorene];2',7'-dimethylspiro[2H-indene-3,9'-fluorene]-1-one;2'-methylspiro[2H-indene-3,9'-fluorene]-1-one is sourced from PubChem (CID 159075202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).