3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]

C48H40O — CID 170036290

IUPAC3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]
SMILESCC1C=CC2=C(C1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3cccc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C48H40O/c1-28-17-20-41-45(21-28)49-44-16-7-6-14-40(44)48(41)38-12-4-2-9-35(38)36-19-18-31(27-43(36)48)34-11-8-15-42-46(34)37-10-3-5-13-39(37)47(42)32-23-29-22-30(25-32)26-33(47)24-29/h2-20,27-30,32-33H,21-26H2,1H3
InChIKeyNIDWIBZBVPTMSW-UHFFFAOYSA-N
MW632.85 g/mol
LogP11.63
Rot. Bonds1

About 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]

3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene] (PubChem CID 170036290) has the molecular formula C48H40O and a molecular weight of 632.85 g/mol. Its IUPAC name is 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene].

Molecular Properties

Compound Name3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]
PubChem CID170036290
Molecular FormulaC48H40O
Molecular Weight632.85 g/mol
Exact Mass632.31
IUPAC Name3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]
SMILESCC1C=CC2=C(C1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3cccc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C48H40O/c1-28-17-20-41-45(21-28)49-44-16-7-6-14-40(44)48(41)38-12-4-2-9-35(38)36-19-18-31(27-43(36)48)34-11-8-15-42-46(34)37-10-3-5-13-39(37)47(42)32-23-29-22-30(25-32)26-33(47)24-29/h2-20,27-30,32-33H,21-26H2,1H3
InChIKeyNIDWIBZBVPTMSW-UHFFFAOYSA-N
XLogP11.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9,9-diphenyl-2-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)xanthene
CID 170031956
N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline
CID 158686920
4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031170
2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165062913
6',13'-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-2-amine
CID 167413777
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 130379025
CID 123774318
CID 123774318
2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 165103822
2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 156561456
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 167413771
N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 167413747

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]?
The IUPAC name of 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene] (CID 170036290) is 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene].
What is the SMILES notation for 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]?
The canonical SMILES for 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene] is CC1C=CC2=C(C1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3cccc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)cc21.
What is the InChIKey of 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]?
The InChIKey is NIDWIBZBVPTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40O/c1-28-17-20-41-45(21-28)49-44-16-7-6-14-40(44)48(41)38-12-4-2-9-35(38)36-19-18-31(27-43(36)48)34-11-8-15-42-46(34)37-10-3-5-13-39(37)47(42)32-23-29-22-30(25-32)26-33(47)24-29/h2-20,27-30,32-33H,21-26H2,1H3.
What are the key properties of 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene]?
3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene] has a molecular weight of 632.85 g/mol, XLogP of 11.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2'-spiro[adamantane-2,9'-fluorene]-4'-ylspiro[3,4-dihydroxanthene-9,9'-fluorene] is sourced from PubChem (CID 170036290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).