7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene

C70H42 — CID 59412684

IUPAC7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
SMILESc1ccc2c(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5ccc(-c6cccc7c6ccc6c(-c8cc9ccccc9c9ccccc89)c8ccccc8cc67)cc5)cccc4c3cc2c1
InChIInChI=1S/C70H42/c1-5-19-51-45(15-1)41-67(59-25-11-9-23-55(51)59)69-53-21-7-3-17-47(53)39-65-57-29-13-27-49(61(57)35-37-63(65)69)43-31-33-44(34-32-43)50-28-14-30-58-62(50)36-38-64-66(58)40-48-18-4-8-22-54(48)70(64)68-42-46-16-2-6-20-52(46)56-24-10-12-26-60(56)68/h1-42H
InChIKeyGFNIHDGPUIFQJM-UHFFFAOYSA-N
MW883.11 g/mol
LogP19.89
Rot. Bonds4

About 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene

7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene (PubChem CID 59412684) has the molecular formula C70H42 and a molecular weight of 883.11 g/mol. Its IUPAC name is 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene.

Molecular Properties

Compound Name7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
PubChem CID59412684
Molecular FormulaC70H42
Molecular Weight883.11 g/mol
Exact Mass882.33
IUPAC Name7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
SMILESc1ccc2c(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5ccc(-c6cccc7c6ccc6c(-c8cc9ccccc9c9ccccc89)c8ccccc8cc67)cc5)cccc4c3cc2c1
InChIInChI=1S/C70H42/c1-5-19-51-45(15-1)41-67(59-25-11-9-23-55(51)59)69-53-21-7-3-17-47(53)39-65-57-29-13-27-49(61(57)35-37-63(65)69)43-31-33-44(34-32-43)50-28-14-30-58-62(50)36-38-64-66(58)40-48-18-4-8-22-54(48)70(64)68-42-46-16-2-6-20-52(46)56-24-10-12-26-60(56)68/h1-42H
InChIKeyGFNIHDGPUIFQJM-UHFFFAOYSA-N
XLogP19.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.11
LogP ≤ 519.89
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

7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
9-phenanthren-9-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 59793080
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58322909
2,10-dinaphthalen-1-yl-9-(2-phenanthren-9-ylphenyl)anthracene
CID 58322783
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
9-(2,6-diphenylphenyl)-10-phenanthren-9-ylanthracene
CID 171447415
9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58050569
9-phenanthren-9-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58895447
2-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]triphenylene
CID 59583053
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
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58323576

Frequently Asked Questions

What is the IUPAC name of 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The IUPAC name of 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene (CID 59412684) is 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene.
What is the SMILES notation for 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The canonical SMILES for 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene is c1ccc2c(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5ccc(-c6cccc7c6ccc6c(-c8cc9ccccc9c9ccccc89)c8ccccc8cc67)cc5)cccc4c3cc2c1.
What is the InChIKey of 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The InChIKey is GFNIHDGPUIFQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42/c1-5-19-51-45(15-1)41-67(59-25-11-9-23-55(51)59)69-53-21-7-3-17-47(53)39-65-57-29-13-27-49(61(57)35-37-63(65)69)43-31-33-44(34-32-43)50-28-14-30-58-62(50)36-38-64-66(58)40-48-18-4-8-22-54(48)70(64)68-42-46-16-2-6-20-52(46)56-24-10-12-26-60(56)68/h1-42H.
What are the key properties of 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene has a molecular weight of 883.11 g/mol, XLogP of 19.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene is sourced from PubChem (CID 59412684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).