6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione

C53H43NO2 — CID 123772224

IUPAC6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CCCC)N1C(=O)c2cccc3c(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C53H43NO2/c1-3-5-21-35(22-6-4-2)54-52(55)44-28-16-26-39-37(30-32-45(49(39)44)53(54)56)36-29-31-43-48-38(36)25-15-27-42(48)50-46(33-17-9-7-10-18-33)40-23-13-14-24-41(40)47(51(43)50)34-19-11-8-12-20-34/h7-20,23-32,35H,3-6,21-22H2,1-2H3
InChIKeyZLBSUYZAMLYPCP-UHFFFAOYSA-N
MW725.93 g/mol
LogP14.14
Rot. Bonds10

About 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione

6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 123772224) has the molecular formula C53H43NO2 and a molecular weight of 725.93 g/mol. Its IUPAC name is 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID123772224
Molecular FormulaC53H43NO2
Molecular Weight725.93 g/mol
Exact Mass725.33
IUPAC Name6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CCCC)N1C(=O)c2cccc3c(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C53H43NO2/c1-3-5-21-35(22-6-4-2)54-52(55)44-28-16-26-39-37(30-32-45(49(39)44)53(54)56)36-29-31-43-48-38(36)25-15-27-42(48)50-46(33-17-9-7-10-18-33)40-23-13-14-24-41(40)47(51(43)50)34-19-11-8-12-20-34/h7-20,23-32,35H,3-6,21-22H2,1-2H3
InChIKeyZLBSUYZAMLYPCP-UHFFFAOYSA-N
XLogP14.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.93
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 137492361
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione
CID 158164973
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930
ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane
CID 143743322
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pentadecan-8-ylbenzo[de]isoquinoline-1,3-dione
CID 70641744
7-tridecan-7-yl-18-undecyl-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 122391672
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
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700

Frequently Asked Questions

What is the IUPAC name of 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione (CID 123772224) is 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione is CCCCC(CCCC)N1C(=O)c2cccc3c(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)ccc(c23)C1=O.
What is the InChIKey of 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is ZLBSUYZAMLYPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43NO2/c1-3-5-21-35(22-6-4-2)54-52(55)44-28-16-26-39-37(30-32-45(49(39)44)53(54)56)36-29-31-43-48-38(36)25-15-27-42(48)50-46(33-17-9-7-10-18-33)40-23-13-14-24-41(40)47(51(43)50)34-19-11-8-12-20-34/h7-20,23-32,35H,3-6,21-22H2,1-2H3.
What are the key properties of 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione?
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 725.93 g/mol, XLogP of 14.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-nonan-5-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 123772224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).