1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene

C69H48O2 — CID 155333834

IUPAC1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene
SMILESCC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21
InChIInChI=1S/C69H48O2/c1-67(2)57-34-11-13-36-59(57)70-61-38-18-28-48(65(61)67)41-23-15-25-46-52(41)40-53-42(49-29-19-39-62-66(49)68(3,4)58-35-12-14-37-60(58)71-62)24-16-26-47(53)63(46)51-30-17-27-50-45-22-7-10-33-56(45)69(64(50)51)54-31-8-5-20-43(54)44-21-6-9-32-55(44)69/h5-40H,1-4H3
InChIKeyFYBHXBPUAORJNS-UHFFFAOYSA-N
MW909.14 g/mol
LogP18.20
Rot. Bonds3

About 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene

1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 155333834) has the molecular formula C69H48O2 and a molecular weight of 909.14 g/mol. Its IUPAC name is 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

Compound Name1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene
PubChem CID155333834
Molecular FormulaC69H48O2
Molecular Weight909.14 g/mol
Exact Mass908.37
IUPAC Name1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene
SMILESCC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21
InChIInChI=1S/C69H48O2/c1-67(2)57-34-11-13-36-59(57)70-61-38-18-28-48(65(61)67)41-23-15-25-46-52(41)40-53-42(49-29-19-39-62-66(49)68(3,4)58-35-12-14-37-60(58)71-62)24-16-26-47(53)63(46)51-30-17-27-50-45-22-7-10-33-56(45)69(64(50)51)54-31-8-5-20-43(54)44-21-6-9-32-55(44)69/h5-40H,1-4H3
InChIKeyFYBHXBPUAORJNS-UHFFFAOYSA-N
XLogP18.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.14
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 155333366
1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 155333385
1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155333803
1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 155333315
1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 147101765
9,9-dimethyl-1-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
CID 170019541
1-(9,9-dimethylfluoren-1-yl)-9,9-dimethylxanthene
CID 177127970
4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 142384701
1'-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]
CID 170018138
4-[8-dibenzofuran-4-yl-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]dibenzofuran
CID 155333956
1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-9,9-dimethylxanthene;4-[8-(9,9-dimethylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene;1-[8-(9,9-diphenylxanthen-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-11-ylanthracen-1-yl]-9,9-diphenylxanthene
CID 159206558
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155333841

Frequently Asked Questions

What is the IUPAC name of 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene?
The IUPAC name of 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene (CID 155333834) is 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene.
What is the SMILES notation for 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene?
The canonical SMILES for 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21.
What is the InChIKey of 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene?
The InChIKey is FYBHXBPUAORJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H48O2/c1-67(2)57-34-11-13-36-59(57)70-61-38-18-28-48(65(61)67)41-23-15-25-46-52(41)40-53-42(49-29-19-39-62-66(49)68(3,4)58-35-12-14-37-60(58)71-62)24-16-26-47(53)63(46)51-30-17-27-50-45-22-7-10-33-56(45)69(64(50)51)54-31-8-5-20-43(54)44-21-6-9-32-55(44)69/h5-40H,1-4H3.
What are the key properties of 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene?
1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene has a molecular weight of 909.14 g/mol, XLogP of 18.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(9,9-dimethylxanthen-1-yl)-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 155333834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).