6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one

C37H25NO — CID 142363172

IUPAC6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one
SMILESC=Cc1c(C=C)n(-c2ccccc2)c(=O)c2ccc(-c3cccc4c3ccc3cc5ccccc5cc34)cc12
InChIInChI=1S/C37H25NO/c1-3-29-35-23-27(18-20-33(35)37(39)38(36(29)4-2)28-13-6-5-7-14-28)30-15-10-16-31-32(30)19-17-26-21-24-11-8-9-12-25(24)22-34(26)31/h3-23H,1-2H2
InChIKeyLHPMWCWBASQYSN-UHFFFAOYSA-N
MW499.61 g/mol
LogP9.40
Rot. Bonds4

About 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one

6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one (PubChem CID 142363172) has the molecular formula C37H25NO and a molecular weight of 499.61 g/mol. Its IUPAC name is 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one
PubChem CID142363172
Molecular FormulaC37H25NO
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one
SMILESC=Cc1c(C=C)n(-c2ccccc2)c(=O)c2ccc(-c3cccc4c3ccc3cc5ccccc5cc34)cc12
InChIInChI=1S/C37H25NO/c1-3-29-35-23-27(18-20-33(35)37(39)38(36(29)4-2)28-13-6-5-7-14-28)30-15-10-16-31-32(30)19-17-26-21-24-11-8-9-12-25(24)22-34(26)31/h3-23H,1-2H2
InChIKeyLHPMWCWBASQYSN-UHFFFAOYSA-N
XLogP9.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
CID 59412563
2-[6,7-bis(ethenyl)-5,8-diphenylnaphthalen-2-yl]-5-(4-phenylphenyl)phenanthridin-6-one
CID 142363203
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one
CID 142363169
9,10-bis(ethenyl)-6-(3-phenanthren-9-ylphenyl)-2-phenylphenanthrene
CID 143742613
4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene
CID 156676969
4-[9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 156676923
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
10-[2,3-bis(ethenyl)phenyl]-20-naphthalen-1-yl-6,24-diphenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
CID 142521202
9-[9-(4-benzo[a]anthracen-4-ylphenyl)-6-carbazol-9-yl-10-phenylanthracen-2-yl]carbazole
CID 88868882
2-(6-naphthalen-1-ylnaphthalen-2-yl)-7-phenylbenzo[c]carbazole
CID 130351342
3-(2-phenanthren-9-ylphenyl)-9-phenylcarbazole
CID 87171359

Frequently Asked Questions

What is the IUPAC name of 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one (CID 142363172) is 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one is C=Cc1c(C=C)n(-c2ccccc2)c(=O)c2ccc(-c3cccc4c3ccc3cc5ccccc5cc34)cc12.
What is the InChIKey of 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one?
The InChIKey is LHPMWCWBASQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25NO/c1-3-29-35-23-27(18-20-33(35)37(39)38(36(29)4-2)28-13-6-5-7-14-28)30-15-10-16-31-32(30)19-17-26-21-24-11-8-9-12-25(24)22-34(26)31/h3-23H,1-2H2.
What are the key properties of 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one?
6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one has a molecular weight of 499.61 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 142363172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).