7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene

C78H46 — CID 59412613

IUPAC7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5c6ccccc6cc6c5ccc5c(-c7ccc(-c8cccc9c8ccc8c(-c%10cccc%11c%10ccc%10cc%12ccccc%12cc%10%11)c%10ccccc%10cc89)cc7)cccc56)cccc43)cc2c1
InChIInChI=1S/C78H46/c1-3-15-51-43-73-55(41-49(51)13-1)33-35-67-61(73)23-11-27-69(67)77-59-19-7-5-17-53(59)45-75-63-25-9-21-57(65(63)37-39-71(75)77)47-29-31-48(32-30-47)58-22-10-26-64-66(58)38-40-72-76(64)46-54-18-6-8-20-60(54)78(72)70-28-12-24-62-68(70)36-34-56-42-50-14-2-4-16-52(50)44-74(56)62/h1-46H
InChIKeyCDFLYLJMEBUMSR-UHFFFAOYSA-N
MW983.23 g/mol
LogP22.19
Rot. Bonds4

About 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene

7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene (PubChem CID 59412613) has the molecular formula C78H46 and a molecular weight of 983.23 g/mol. Its IUPAC name is 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene.

Molecular Properties

Compound Name7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
PubChem CID59412613
Molecular FormulaC78H46
Molecular Weight983.23 g/mol
Exact Mass982.36
IUPAC Name7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
SMILESc1ccc2cc3c(ccc4c(-c5c6ccccc6cc6c5ccc5c(-c7ccc(-c8cccc9c8ccc8c(-c%10cccc%11c%10ccc%10cc%12ccccc%12cc%10%11)c%10ccccc%10cc89)cc7)cccc56)cccc43)cc2c1
InChIInChI=1S/C78H46/c1-3-15-51-43-73-55(41-49(51)13-1)33-35-67-61(73)23-11-27-69(67)77-59-19-7-5-17-53(59)45-75-63-25-9-21-57(65(63)37-39-71(75)77)47-29-31-48(32-30-47)58-22-10-26-64-66(58)38-40-72-76(64)46-54-18-6-8-20-60(54)78(72)70-28-12-24-62-68(70)36-34-56-42-50-14-2-4-16-52(50)44-74(56)62/h1-46H
InChIKeyCDFLYLJMEBUMSR-UHFFFAOYSA-N
XLogP22.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.23
LogP ≤ 522.19
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-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
7-anthracen-2-yl-4-[4-[7-(7-anthracen-2-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-4-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412700
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412684
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
4-(10-bromoanthracen-9-yl)benzo[a]anthracene
CID 86676449
4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]anthracene;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3-naphthalen-1-ylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 158321046
7-(10-naphthalen-2-ylanthracen-9-yl)-4-[7-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracen-4-yl]benzo[a]anthracene
CID 59412748
9,10-di(anthracen-1-yl)anthracene
CID 58645093
4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
CID 88869029

Frequently Asked Questions

What is the IUPAC name of 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The IUPAC name of 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene (CID 59412613) is 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene.
What is the SMILES notation for 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The canonical SMILES for 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene is c1ccc2cc3c(ccc4c(-c5c6ccccc6cc6c5ccc5c(-c7ccc(-c8cccc9c8ccc8c(-c%10cccc%11c%10ccc%10cc%12ccccc%12cc%10%11)c%10ccccc%10cc89)cc7)cccc56)cccc43)cc2c1.
What is the InChIKey of 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The InChIKey is CDFLYLJMEBUMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46/c1-3-15-51-43-73-55(41-49(51)13-1)33-35-67-61(73)23-11-27-69(67)77-59-19-7-5-17-53(59)45-75-63-25-9-21-57(65(63)37-39-71(75)77)47-29-31-48(32-30-47)58-22-10-26-64-66(58)38-40-72-76(64)46-54-18-6-8-20-60(54)78(72)70-28-12-24-62-68(70)36-34-56-42-50-14-2-4-16-52(50)44-74(56)62/h1-46H.
What are the key properties of 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene has a molecular weight of 983.23 g/mol, XLogP of 22.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene is sourced from PubChem (CID 59412613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).