4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline

C33H21N — CID 157309790

IUPAC4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
SMILESc1ccc2c(-c3ccc(-c4nccc5c4ccc4ccccc45)cc3)c3ccccc3cc2c1
InChIInChI=1S/C33H21N/c1-4-10-27-22(7-1)17-18-31-30(27)19-20-34-33(31)24-15-13-23(14-16-24)32-28-11-5-2-8-25(28)21-26-9-3-6-12-29(26)32/h1-21H
InChIKeyOTPSFHXPFARYJV-UHFFFAOYSA-N
MW431.54 g/mol
LogP9.03
Rot. Bonds2

About 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline

4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline (PubChem CID 157309790) has the molecular formula C33H21N and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline.

Molecular Properties

Compound Name4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
PubChem CID157309790
Molecular FormulaC33H21N
Molecular Weight431.54 g/mol
Exact Mass431.17
IUPAC Name4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
SMILESc1ccc2c(-c3ccc(-c4nccc5c4ccc4ccccc45)cc3)c3ccccc3cc2c1
InChIInChI=1S/C33H21N/c1-4-10-27-22(7-1)17-18-31-30(27)19-20-34-33(31)24-15-13-23(14-16-24)32-28-11-5-2-8-25(28)21-26-9-3-6-12-29(26)32/h1-21H
InChIKeyOTPSFHXPFARYJV-UHFFFAOYSA-N
XLogP9.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(5-fluoronaphthalen-2-yl)benzo[f]isoquinoline
CID 162482672
8-methyl-1-phenylnaphtho[2,1-f]isoquinoline
CID 118595090
9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline
CID 118566740
1-[4-[4-anthracen-9-yl-6-(4-isoquinolin-1-ylphenyl)pyrimidin-2-yl]phenyl]isoquinoline;1-[4-[2-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]isoquinoline;1-[4-[2-(4-isoquinolin-1-ylphenyl)-6-(10-phenylanthracen-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
CID 161456063
2-(4-anthracen-9-ylphenyl)triphenylene
CID 165006597
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline
CID 157202673
8-(4-methylphenyl)-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091528
1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
CID 58462281
N,N-bis(4-anthracen-9-ylphenyl)phenanthren-1-amine
CID 121285036
8-fluoro-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091467
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016

Frequently Asked Questions

What is the IUPAC name of 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline?
The IUPAC name of 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline (CID 157309790) is 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline.
What is the SMILES notation for 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline?
The canonical SMILES for 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline is c1ccc2c(-c3ccc(-c4nccc5c4ccc4ccccc45)cc3)c3ccccc3cc2c1.
What is the InChIKey of 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline?
The InChIKey is OTPSFHXPFARYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N/c1-4-10-27-22(7-1)17-18-31-30(27)19-20-34-33(31)24-15-13-23(14-16-24)32-28-11-5-2-8-25(28)21-26-9-3-6-12-29(26)32/h1-21H.
What are the key properties of 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline?
4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline has a molecular weight of 431.54 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline is sourced from PubChem (CID 157309790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).