3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene

C47H30 — CID 171046282

IUPAC3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene
SMILESc1ccc(C2(c3ccccc3)c3ccc(-c4ccc5c(ccc6cc7ccccc7cc65)c4)cc3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C47H30/c1-3-15-38(16-4-1)47(39-17-5-2-6-18-39)44-26-24-35(30-43(44)41-19-9-13-31-14-10-20-45(47)46(31)41)34-23-25-40-36(28-34)21-22-37-27-32-11-7-8-12-33(32)29-42(37)40/h1-30H
InChIKeyWPJUFAYYKNAVRZ-UHFFFAOYSA-N
MW594.76 g/mol
LogP12.33
Rot. Bonds3

About 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene

3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene (PubChem CID 171046282) has the molecular formula C47H30 and a molecular weight of 594.76 g/mol. Its IUPAC name is 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene.

Molecular Properties

Compound Name3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene
PubChem CID171046282
Molecular FormulaC47H30
Molecular Weight594.76 g/mol
Exact Mass594.23
IUPAC Name3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene
SMILESc1ccc(C2(c3ccccc3)c3ccc(-c4ccc5c(ccc6cc7ccccc7cc65)c4)cc3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C47H30/c1-3-15-38(16-4-1)47(39-17-5-2-6-18-39)44-26-24-35(30-43(44)41-19-9-13-31-14-10-20-45(47)46(31)41)34-23-25-40-36(28-34)21-22-37-27-32-11-7-8-12-33(32)29-42(37)40/h1-30H
InChIKeyWPJUFAYYKNAVRZ-UHFFFAOYSA-N
XLogP12.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 512.33
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

10-bromo-7,7-diphenylbenzo[a]phenalene
CID 118532999
2-(9,9-diphenylfluoren-3-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 149082665
3-(3,5-dinaphthalen-2-ylphenyl)-11,11-diphenylbenzo[a]fluorene
CID 166034195
2-[3-(3-naphthalen-2-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591120
N,N-bis(4-phenanthren-3-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614757
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639
6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene
CID 158356048
N-(5-naphthalen-2-yl-2-phenylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 167236384
4-[9,10-bis(9,9-diphenylfluoren-2-yl)anthracen-2-yl]benzo[a]anthracene
CID 156676922
2-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine
CID 162196091
N-(9,9-diphenylfluoren-3-yl)-N-(4-phenanthren-3-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 121423713
3,9,9-triphenylfluorene
CID 140844354

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene?
The IUPAC name of 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene (CID 171046282) is 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene.
What is the SMILES notation for 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene?
The canonical SMILES for 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene is c1ccc(C2(c3ccccc3)c3ccc(-c4ccc5c(ccc6cc7ccccc7cc65)c4)cc3-c3cccc4cccc2c34)cc1.
What is the InChIKey of 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene?
The InChIKey is WPJUFAYYKNAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30/c1-3-15-38(16-4-1)47(39-17-5-2-6-18-39)44-26-24-35(30-43(44)41-19-9-13-31-14-10-20-45(47)46(31)41)34-23-25-40-36(28-34)21-22-37-27-32-11-7-8-12-33(32)29-42(37)40/h1-30H.
What are the key properties of 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene?
3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene has a molecular weight of 594.76 g/mol, XLogP of 12.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-diphenylbenzo[a]phenalen-10-yl)benzo[a]anthracene is sourced from PubChem (CID 171046282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).