4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene

C57H38 — CID 140724450

IUPAC4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
SMILESCC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)c3)cc2-c2ccc3ccccc3c21
InChIInChI=1S/C57H38/c1-57(2)53-30-27-39(34-52(53)50-29-25-35-13-5-6-18-42(35)56(50)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)28-26-40-31-36-14-3-4-15-38(36)33-51(40)43/h3-34H,1-2H3
InChIKeyCBZQPWIOGNSNFG-UHFFFAOYSA-N
MW722.93 g/mol
LogP15.91
Rot. Bonds3

About 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene

4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene (PubChem CID 140724450) has the molecular formula C57H38 and a molecular weight of 722.93 g/mol. Its IUPAC name is 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene.

Molecular Properties

Compound Name4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
PubChem CID140724450
Molecular FormulaC57H38
Molecular Weight722.93 g/mol
Exact Mass722.30
IUPAC Name4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
SMILESCC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)c3)cc2-c2ccc3ccccc3c21
InChIInChI=1S/C57H38/c1-57(2)53-30-27-39(34-52(53)50-29-25-35-13-5-6-18-42(35)56(50)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)28-26-40-31-36-14-3-4-15-38(36)33-51(40)43/h3-34H,1-2H3
InChIKeyCBZQPWIOGNSNFG-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-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 140724335
11,11-dimethyl-2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-8-[3-(10-phenylanthracen-9-yl)phenyl]benzo[a]fluorene
CID 159897883
4-[10-(11,11-dimethylbenzo[a]fluoren-7-yl)anthracen-9-yl]benzo[a]anthracene;11,11-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]fluorene;11,11-dimethyl-7-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
CID 159899062
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
16,16-dimethyl-20-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 140934967
3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130211959
8-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-11,11-dimethylbenzo[a]fluorene
CID 140724296
25,25-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725341
9,10-bis(9,9-dimethylfluoren-2-yl)anthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;11,11-dimethyl-9-(10-phenylanthracen-9-yl)benzo[a]fluorene
CID 160962902
11,11-dimethyl-3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]benzo[b]fluorene
CID 156677070
11,11-dimethyl-8-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene;7,7-dimethyl-10-(10-phenanthren-3-ylanthracen-9-yl)benzo[c]fluorene
CID 158385348
11,11-dimethyl-8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene;11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 163751276

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The IUPAC name of 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene (CID 140724450) is 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene.
What is the SMILES notation for 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The canonical SMILES for 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene is CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)c3)cc2-c2ccc3ccccc3c21.
What is the InChIKey of 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene?
The InChIKey is CBZQPWIOGNSNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38/c1-57(2)53-30-27-39(34-52(53)50-29-25-35-13-5-6-18-42(35)56(50)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)28-26-40-31-36-14-3-4-15-38(36)33-51(40)43/h3-34H,1-2H3.
What are the key properties of 4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene?
4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-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-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene is sourced from PubChem (CID 140724450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).