10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one

C62H46O — CID 123829053

IUPAC10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one
SMILESO=C1c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2C(C2=CCCC=C2)(C2=CCCC=C2)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc21
InChIInChI=1S/C62H46O/c63-61-57-41-47(53-37-49(43-19-7-1-8-20-43)35-50(38-53)44-21-9-2-10-22-44)31-33-59(57)62(55-27-15-5-16-28-55,56-29-17-6-18-30-56)60-34-32-48(42-58(60)61)54-39-51(45-23-11-3-12-24-45)36-52(40-54)46-25-13-4-14-26-46/h1-4,7-15,17,19-42H,5-6,16,18H2
InChIKeyQSBLLJLEHOFZFB-UHFFFAOYSA-N
MW807.05 g/mol
LogP16.07
Rot. Bonds8

About 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one

10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one (PubChem CID 123829053) has the molecular formula C62H46O and a molecular weight of 807.05 g/mol. Its IUPAC name is 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one.

Molecular Properties

Compound Name10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one
PubChem CID123829053
Molecular FormulaC62H46O
Molecular Weight807.05 g/mol
Exact Mass806.35
IUPAC Name10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one
SMILESO=C1c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2C(C2=CCCC=C2)(C2=CCCC=C2)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc21
InChIInChI=1S/C62H46O/c63-61-57-41-47(53-37-49(43-19-7-1-8-20-43)35-50(38-53)44-21-9-2-10-22-44)31-33-59(57)62(55-27-15-5-16-28-55,56-29-17-6-18-30-56)60-34-32-48(42-58(60)61)54-39-51(45-23-11-3-12-24-45)36-52(40-54)46-25-13-4-14-26-46/h1-4,7-15,17,19-42H,5-6,16,18H2
InChIKeyQSBLLJLEHOFZFB-UHFFFAOYSA-N
XLogP16.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline
CID 142481023
9-cyclohexa-1,5-dien-1-yl-N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N,9-diphenylfluoren-2-amine
CID 167297491
2-(2-cyclohexa-1,5-dien-1-ylphenyl)-7-(2-phenylphenyl)fluoren-9-one
CID 129170615
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one
CID 155281518
9-cyclohexa-1,5-dien-1-yl-4,9-diphenylfluorene
CID 142347056
N-(9-cyclohexa-1,5-dien-1-yl-9-phenylfluoren-3-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 166906518
3,3'-diphenyl-9,9'-spirobi[fluorene]
CID 58789520
2,3,5-triphenyl-1,2'-spirobi[indene]-1',3'-dione
CID 164682128
9,9-dimethyl-6-phenyl-2,3-dihydrofluorene
CID 178165588
methane;3-phenyl-9,9'-spirobi[fluorene]
CID 145237340
12-cyclohexa-1,5-dien-1-yl-5-(3,5-diphenylphenyl)-12-phenylindeno[1,2-c]carbazole
CID 123468895
2-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 71108881

Frequently Asked Questions

What is the IUPAC name of 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one?
The IUPAC name of 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one (CID 123829053) is 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one.
What is the SMILES notation for 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one?
The canonical SMILES for 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one is O=C1c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2C(C2=CCCC=C2)(C2=CCCC=C2)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc21.
What is the InChIKey of 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one?
The InChIKey is QSBLLJLEHOFZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46O/c63-61-57-41-47(53-37-49(43-19-7-1-8-20-43)35-50(38-53)44-21-9-2-10-22-44)31-33-59(57)62(55-27-15-5-16-28-55,56-29-17-6-18-30-56)60-34-32-48(42-58(60)61)54-39-51(45-23-11-3-12-24-45)36-52(40-54)46-25-13-4-14-26-46/h1-4,7-15,17,19-42H,5-6,16,18H2.
What are the key properties of 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one?
10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one has a molecular weight of 807.05 g/mol, XLogP of 16.07, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one is sourced from PubChem (CID 123829053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).