2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione

C54H41N3O4 — CID 102398867

IUPAC2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(C#Cc4ccc(N(c5ccccc5)c5ccc(C#Cc6ccc7c8c(cccc68)C(=O)N(CCCC)C7=O)cc5)cc4)ccc(c23)C1=O
InChIInChI=1S/C54H41N3O4/c1-3-5-34-55-51(58)45-16-10-14-43-38(26-32-47(49(43)45)53(55)60)24-18-36-20-28-41(29-21-36)57(40-12-8-7-9-13-40)42-30-22-37(23-31-42)19-25-39-27-33-48-50-44(39)15-11-17-46(50)52(59)56(54(48)61)35-6-4-2/h7-17,20-23,26-33H,3-6,34-35H2,1-2H3
InChIKeyAEIIYXROGXWPKQ-UHFFFAOYSA-N
MW795.94 g/mol
LogP11.05
Rot. Bonds9

About 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione

2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 102398867) has the molecular formula C54H41N3O4 and a molecular weight of 795.94 g/mol. Its IUPAC name is 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
PubChem CID102398867
Molecular FormulaC54H41N3O4
Molecular Weight795.94 g/mol
Exact Mass795.31
IUPAC Name2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(C#Cc4ccc(N(c5ccccc5)c5ccc(C#Cc6ccc7c8c(cccc68)C(=O)N(CCCC)C7=O)cc5)cc4)ccc(c23)C1=O
InChIInChI=1S/C54H41N3O4/c1-3-5-34-55-51(58)45-16-10-14-43-38(26-32-47(49(43)45)53(55)60)24-18-36-20-28-41(29-21-36)57(40-12-8-7-9-13-40)42-30-22-37(23-31-42)19-25-39-27-33-48-50-44(39)15-11-17-46(50)52(59)56(54(48)61)35-6-4-2/h7-17,20-23,26-33H,3-6,34-35H2,1-2H3
InChIKeyAEIIYXROGXWPKQ-UHFFFAOYSA-N
XLogP11.05
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.94
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
CID 102216269
6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione
CID 102216273
6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
CID 102221338
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229
2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
CID 154730932
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 162640324
tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate
CID 156857071

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione (CID 102398867) is 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(C#Cc4ccc(N(c5ccccc5)c5ccc(C#Cc6ccc7c8c(cccc68)C(=O)N(CCCC)C7=O)cc5)cc4)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AEIIYXROGXWPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N3O4/c1-3-5-34-55-51(58)45-16-10-14-43-38(26-32-47(49(43)45)53(55)60)24-18-36-20-28-41(29-21-36)57(40-12-8-7-9-13-40)42-30-22-37(23-31-42)19-25-39-27-33-48-50-44(39)15-11-17-46(50)52(59)56(54(48)61)35-6-4-2/h7-17,20-23,26-33H,3-6,34-35H2,1-2H3.
What are the key properties of 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione?
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 795.94 g/mol, XLogP of 11.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102398867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).