2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene

C61H42O — CID 170032840

IUPAC2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene
SMILESCC12CC=CC=C1C1(c3ccccc3-c3ccc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5O6)c4)cc31)c1cccc3cccc2c13
InChIInChI=1S/C61H42O/c1-59-36-13-12-31-57(59)61(52-29-16-18-40-17-15-28-51(59)58(40)52)49-26-9-8-25-47(49)48-34-32-43(38-53(48)61)41-19-14-20-42(37-41)44-33-35-56-54(39-44)60(45-21-4-2-5-22-45,46-23-6-3-7-24-46)50-27-10-11-30-55(50)62-56/h2-35,37-39H,36H2,1H3
InChIKeyWBROIOXCNYAGHG-UHFFFAOYSA-N
MW791.01 g/mol
LogP15.13
Rot. Bonds4

About 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene

2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene (PubChem CID 170032840) has the molecular formula C61H42O and a molecular weight of 791.01 g/mol. Its IUPAC name is 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene.

Molecular Properties

Compound Name2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene
PubChem CID170032840
Molecular FormulaC61H42O
Molecular Weight791.01 g/mol
Exact Mass790.32
IUPAC Name2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene
SMILESCC12CC=CC=C1C1(c3ccccc3-c3ccc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5O6)c4)cc31)c1cccc3cccc2c13
InChIInChI=1S/C61H42O/c1-59-36-13-12-31-57(59)61(52-29-16-18-40-17-15-28-51(59)58(40)52)49-26-9-8-25-47(49)48-34-32-43(38-53(48)61)41-19-14-20-42(37-41)44-33-35-56-54(39-44)60(45-21-4-2-5-22-45,46-23-6-3-7-24-46)50-27-10-11-30-55(50)62-56/h2-35,37-39H,36H2,1H3
InChIKeyWBROIOXCNYAGHG-UHFFFAOYSA-N
XLogP15.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.01
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2'-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]
CID 170018367
9,9-diphenyl-2-(9,9'-spirobi[fluorene]-2-yl)xanthene
CID 170017165
9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene
CID 170018464
2-(9,9-diphenylfluoren-2-yl)-9,9-dimethylxanthene
CID 170018311
9,9-diphenyl-2-(9,9'-spirobi[fluorene]-4'-yl)xanthene
CID 170017230
2'-(9,9-diphenylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]
CID 170018800
2'-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)spiro[fluorene-9,9'-xanthene]
CID 177127552
N-[4-(9,9-diphenylxanthen-2-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 118134285
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 167176947
9,9-diphenyl-2-[3-(3-phenylphenyl)phenyl]fluorene
CID 154591168
N-(9,9-diphenylfluoren-2-yl)-N-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138477449
2-[3-(3-naphthalen-2-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591120

Frequently Asked Questions

What is the IUPAC name of 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene?
The IUPAC name of 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene (CID 170032840) is 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene.
What is the SMILES notation for 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene?
The canonical SMILES for 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene is CC12CC=CC=C1C1(c3ccccc3-c3ccc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5O6)c4)cc31)c1cccc3cccc2c13.
What is the InChIKey of 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene?
The InChIKey is WBROIOXCNYAGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42O/c1-59-36-13-12-31-57(59)61(52-29-16-18-40-17-15-28-51(59)58(40)52)49-26-9-8-25-47(49)48-34-32-43(38-53(48)61)41-19-14-20-42(37-41)44-33-35-56-54(39-44)60(45-21-4-2-5-22-45,46-23-6-3-7-24-46)50-27-10-11-30-55(50)62-56/h2-35,37-39H,36H2,1H3.
What are the key properties of 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene?
2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene has a molecular weight of 791.01 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(11a-methylspiro[11H-benzo[a]phenalene-7,9'-fluorene]-2'-yl)phenyl]-9,9-diphenylxanthene is sourced from PubChem (CID 170032840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).