2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione

C58H36N2O6 — CID 59815303

IUPAC2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc2cc(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)ccc12
InChIInChI=1S/C58H36N2O6/c1-65-49-29-21-39-31-37(33-15-23-41(24-16-33)59-55(61)45-11-3-7-35-8-4-12-46(51(35)45)56(59)62)19-27-43(39)53(49)54-44-28-20-38(32-40(44)22-30-50(54)66-2)34-17-25-42(26-18-34)60-57(63)47-13-5-9-36-10-6-14-48(52(36)47)58(60)64/h3-32H,1-2H3
InChIKeyAJOAIPMZRMFXOG-UHFFFAOYSA-N
MW856.93 g/mol
LogP12.92
Rot. Bonds7

About 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione

2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 59815303) has the molecular formula C58H36N2O6 and a molecular weight of 856.93 g/mol. Its IUPAC name is 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID59815303
Molecular FormulaC58H36N2O6
Molecular Weight856.93 g/mol
Exact Mass856.26
IUPAC Name2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc2cc(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)ccc12
InChIInChI=1S/C58H36N2O6/c1-65-49-29-21-39-31-37(33-15-23-41(24-16-33)59-55(61)45-11-3-7-35-8-4-12-46(51(35)45)56(59)62)19-27-43(39)53(49)54-44-28-20-38(32-40(44)22-30-50(54)66-2)34-17-25-42(26-18-34)60-57(63)47-13-5-9-36-10-6-14-48(52(36)47)58(60)64/h3-32H,1-2H3
InChIKeyAJOAIPMZRMFXOG-UHFFFAOYSA-N
XLogP12.92
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.93
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

N-(2,6-Diisopropylphenyl)-6-(4-(1,1,3,3-tetramethylbutyl)phenoxy)-1H-benzo(d,E)isoquinoline-1,3(2H)-dione
CID 58100386
3-methoxy-N-(4-methylphenyl)-2-naphthamide
CID 790572
2,9-bis(4-ethoxyphenyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
CID 90365
11,30-Bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone
CID 59444928
2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethyl-1,3(2H,4H)-isoquinolinedione
CID 7037502
2-(4-(4-(4-methoxyphenyl)piperazin-1-yl)-4-oxobutyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2926808
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]naphthalene-2-carboxamide
CID 44451745
2-(4-Methoxyphenyl)-1H-benz(de)isoquinoline-1,3(2H)-dione
CID 747246
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis[2,6-bis(1-methylethyl)phenyl]-5,6,12,13-tetraphenoxy-
CID 16172388
Pigment Red 190
CID 80898
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 3679389
3-Methoxy-5-(6-methoxynaphthalene-2-yl)-N-phenylbenzamide
CID 59443453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione (CID 59815303) is 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione is COc1ccc2cc(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)ccc12.
What is the InChIKey of 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AJOAIPMZRMFXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2O6/c1-65-49-29-21-39-31-37(33-15-23-41(24-16-33)59-55(61)45-11-3-7-35-8-4-12-46(51(35)45)56(59)62)19-27-43(39)53(49)54-44-28-20-38(32-40(44)22-30-50(54)66-2)34-17-25-42(26-18-34)60-57(63)47-13-5-9-36-10-6-14-48(52(36)47)58(60)64/h3-32H,1-2H3.
What are the key properties of 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 856.93 g/mol, XLogP of 12.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59815303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).