4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene

C57H38 — CID 140724335

IUPAC4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
SMILESCC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)c3)cc2-c2c1ccc1ccccc21
InChIInChI=1S/C57H38/c1-57(2)52-29-27-39(34-51(52)56-42-18-6-5-13-35(42)26-30-53(56)57)37-16-11-17-41(32-37)54-46-19-7-9-21-48(46)55(49-22-10-8-20-47(49)54)45-24-12-23-43-44(45)28-25-40-31-36-14-3-4-15-38(36)33-50(40)43/h3-34H,1-2H3
InChIKeyTVUNISRHZGFGHS-UHFFFAOYSA-N
MW722.93 g/mol
LogP15.91
Rot. Bonds3

About 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene

4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene (PubChem CID 140724335) has the molecular formula C57H38 and a molecular weight of 722.93 g/mol. Its IUPAC name is 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene.

Molecular Properties

Compound Name4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
PubChem CID140724335
Molecular FormulaC57H38
Molecular Weight722.93 g/mol
Exact Mass722.30
IUPAC Name4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
SMILESCC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)c3)cc2-c2c1ccc1ccccc21
InChIInChI=1S/C57H38/c1-57(2)52-29-27-39(34-51(52)56-42-18-6-5-13-35(42)26-30-53(56)57)37-16-11-17-41(32-37)54-46-19-7-9-21-48(46)55(49-22-10-8-20-47(49)54)45-24-12-23-43-44(45)28-25-40-31-36-14-3-4-15-38(36)33-50(40)43/h3-34H,1-2H3
InChIKeyTVUNISRHZGFGHS-UHFFFAOYSA-N
XLogP15.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 140724450
7,7-dimethyl-10-[3-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 140724765
7,7-dimethyl-10-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 140724252
7,7-dimethyl-10-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene;7,7-dimethyl-10-[4-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 161066800
7,7-dimethyl-10-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzo[c]fluorene;7,7-dimethyl-10-[4-(10-phenylanthracen-9-yl)phenyl]benzo[c]fluorene
CID 157086899
7,7-dimethyl-10-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]benzo[c]fluorene
CID 162108873
4-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]dibenzothiophene;11,11-dimethyl-3-[3-(10-phenanthren-3-ylanthracen-9-yl)phenyl]benzo[b]fluorene
CID 158461612
7,7-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 140724375
7,7-dimethyl-9-naphthalen-2-yl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 163838484
11,11-dimethyl-3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]benzo[b]fluorene
CID 156677070
11,11-dimethyl-3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[b]fluorene;11,11-dimethyl-3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene;11,11-dimethyl-3-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 158758493
11,11-dimethyl-3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 159335184

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The IUPAC name of 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene (CID 140724335) is 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene.
What is the SMILES notation for 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The canonical SMILES for 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene is CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)c3)cc2-c2c1ccc1ccccc21.
What is the InChIKey of 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The InChIKey is TVUNISRHZGFGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38/c1-57(2)52-29-27-39(34-51(52)56-42-18-6-5-13-35(42)26-30-53(56)57)37-16-11-17-41(32-37)54-46-19-7-9-21-48(46)55(49-22-10-8-20-47(49)54)45-24-12-23-43-44(45)28-25-40-31-36-14-3-4-15-38(36)33-50(40)43/h3-34H,1-2H3.
What are the key properties of 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene?
4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene has a molecular weight of 722.93 g/mol, XLogP of 15.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene is sourced from PubChem (CID 140724335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).