2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione

C70H48N4O6 — CID 58934361

IUPAC2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Oc4ccccn4)c(C#Cc4ccc(C#Cc5cc6c7c(cccc7c5Oc5ccccn5)C(=O)N(c5cccc(C7CCCC7)c5)C6=O)c5ccccc45)cc(c23)C(=O)N1c1cccc(C2CCCC2)c1
InChIInChI=1S/C70H48N4O6/c75-67-57-27-13-25-55-63(57)59(69(77)73(67)51-21-11-19-47(39-51)43-15-1-2-16-43)41-49(65(55)79-61-29-7-9-37-71-61)35-33-45-31-32-46(54-24-6-5-23-53(45)54)34-36-50-42-60-64-56(66(50)80-62-30-8-10-38-72-62)26-14-28-58(64)68(76)74(70(60)78)52-22-12-20-48(40-52)44-17-3-4-18-44/h5-14,19-32,37-44H,1-4,15-18H2
InChIKeyALGAPMLKSVOVTH-UHFFFAOYSA-N
MW1041.18 g/mol
LogP15.24
Rot. Bonds8

About 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione

2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione (PubChem CID 58934361) has the molecular formula C70H48N4O6 and a molecular weight of 1041.18 g/mol. Its IUPAC name is 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione
PubChem CID58934361
Molecular FormulaC70H48N4O6
Molecular Weight1041.18 g/mol
Exact Mass1040.36
IUPAC Name2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Oc4ccccn4)c(C#Cc4ccc(C#Cc5cc6c7c(cccc7c5Oc5ccccn5)C(=O)N(c5cccc(C7CCCC7)c5)C6=O)c5ccccc45)cc(c23)C(=O)N1c1cccc(C2CCCC2)c1
InChIInChI=1S/C70H48N4O6/c75-67-57-27-13-25-55-63(57)59(69(77)73(67)51-21-11-19-47(39-51)43-15-1-2-16-43)41-49(65(55)79-61-29-7-9-37-71-61)35-33-45-31-32-46(54-24-6-5-23-53(45)54)34-36-50-42-60-64-56(66(50)80-62-30-8-10-38-72-62)26-14-28-58(64)68(76)74(70(60)78)52-22-12-20-48(40-52)44-17-3-4-18-44/h5-14,19-32,37-44H,1-4,15-18H2
InChIKeyALGAPMLKSVOVTH-UHFFFAOYSA-N
XLogP15.24
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.18
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

6-(4-cyclopentylphenyl)-13-(3-pyridin-2-yloxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59005379
2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
CID 135998538
2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
CID 11655478
2-naphthalen-2-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 137492195
6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126
6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 135998516
9-(3-cyclopentylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 168805817
6,13-bis(4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58934403
5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione
CID 58934407
2-[2-cyclopentyl-5-(9,9-dimethylfluoren-2-yl)oxyphenyl]-6-[2-[2-cyclopentyl-5-(9,9-dimethylfluoren-2-yl)oxyphenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]benzo[de]isoquinoline-1,3-dione
CID 59005496
2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione
CID 168516264
4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione
CID 101190130

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione (CID 58934361) is 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Oc4ccccn4)c(C#Cc4ccc(C#Cc5cc6c7c(cccc7c5Oc5ccccn5)C(=O)N(c5cccc(C7CCCC7)c5)C6=O)c5ccccc45)cc(c23)C(=O)N1c1cccc(C2CCCC2)c1.
What is the InChIKey of 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is ALGAPMLKSVOVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N4O6/c75-67-57-27-13-25-55-63(57)59(69(77)73(67)51-21-11-19-47(39-51)43-15-1-2-16-43)41-49(65(55)79-61-29-7-9-37-71-61)35-33-45-31-32-46(54-24-6-5-23-53(45)54)34-36-50-42-60-64-56(66(50)80-62-30-8-10-38-72-62)26-14-28-58(64)68(76)74(70(60)78)52-22-12-20-48(40-52)44-17-3-4-18-44/h5-14,19-32,37-44H,1-4,15-18H2.
What are the key properties of 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione?
2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 1041.18 g/mol, XLogP of 15.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylphenyl)-5-[2-[4-[2-[2-(3-cyclopentylphenyl)-1,3-dioxo-6-pyridin-2-yloxybenzo[de]isoquinolin-5-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-pyridin-2-yloxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58934361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).