2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene

C115H103N3O6 — CID 161007083

IUPAC2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene
SMILESC=c1c2ccc(N(C)C)c3cccc(c(=O)n1C(C)(C)C)c32.C=c1c2ccc3c4cccc5cccc(c6ccc(c(=O)n1C(C)(C)C)c2c36)c54.C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1cc(C(C)(C)C)ccc1C(=O)O.CC(C)(C)c1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(C)(C)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C27H21NO.C25H22O4.C24H20.C20H18.C19H22N2O/c1-15-17-11-12-20-18-9-5-7-16-8-6-10-19(23(16)18)21-13-14-22(24(17)25(20)21)26(29)28(15)27(2,3)4;1-14-5-8-18-21(11-14)29-22-13-16(26)7-10-19(22)23(18)20-12-15(25(2,3)4)6-9-17(20)24(27)28;1-24(2,3)21-14-13-19-17-10-5-8-15-7-4-9-16(22(15)17)18-11-6-12-20(21)23(18)19;1-20(2,3)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14;1-12-13-10-11-16(20(5)6)14-8-7-9-15(17(13)14)18(22)21(12)19(2,3)4/h5-14H,1H2,2-4H3;5-13,26H,1H2,2-4H3,(H,27,28);4-14H,1-3H3;4-12H,1-3H3;7-11H,1H2,2-6H3
InChIKeyTWQJAHYBYYCJQU-UHFFFAOYSA-N
MW1623.10 g/mol
LogP26.11
Rot. Bonds3

About 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene

2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene (PubChem CID 161007083) has the molecular formula C115H103N3O6 and a molecular weight of 1623.10 g/mol. Its IUPAC name is 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene.

Molecular Properties

Compound Name2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene
PubChem CID161007083
Molecular FormulaC115H103N3O6
Molecular Weight1623.10 g/mol
Exact Mass1621.78
IUPAC Name2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene
SMILESC=c1c2ccc(N(C)C)c3cccc(c(=O)n1C(C)(C)C)c32.C=c1c2ccc3c4cccc5cccc(c6ccc(c(=O)n1C(C)(C)C)c2c36)c54.C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1cc(C(C)(C)C)ccc1C(=O)O.CC(C)(C)c1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(C)(C)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C27H21NO.C25H22O4.C24H20.C20H18.C19H22N2O/c1-15-17-11-12-20-18-9-5-7-16-8-6-10-19(23(16)18)21-13-14-22(24(17)25(20)21)26(29)28(15)27(2,3)4;1-14-5-8-18-21(11-14)29-22-13-16(26)7-10-19(22)23(18)20-12-15(25(2,3)4)6-9-17(20)24(27)28;1-24(2,3)21-14-13-19-17-10-5-8-15-7-4-9-16(22(15)17)18-11-6-12-20(21)23(18)19;1-20(2,3)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14;1-12-13-10-11-16(20(5)6)14-8-7-9-15(17(13)14)18(22)21(12)19(2,3)4/h5-14H,1H2,2-4H3;5-13,26H,1H2,2-4H3,(H,27,28);4-14H,1-3H3;4-12H,1-3H3;7-11H,1H2,2-6H3
InChIKeyTWQJAHYBYYCJQU-UHFFFAOYSA-N
XLogP26.11
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001623.10
LogP ≤ 526.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene with MolForge

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Related Compounds

2-tert-butyl-9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;9-(4-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(5-tert-butyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-[2-[3-tert-butyl-4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene
CID 159549704
2-(3-hydroxy-6-methylidenexanthen-9-yl)-4-methylbenzoic acid
CID 164982909
16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one
CID 122413989
16-(2,5-ditert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 11081772
4-tert-butyl-2-naphthalen-1-ylbenzoic acid
CID 22306797
10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
CID 87318965
2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197130
tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
CID 162054117
3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 142707090
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
CID 121361236
2-(2-methoxy-6-methylidenexanthen-9-yl)benzoic acid
CID 121431911
N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine
CID 176881291

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene?
The IUPAC name of 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene (CID 161007083) is 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene.
What is the SMILES notation for 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene?
The canonical SMILES for 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene is C=c1c2ccc(N(C)C)c3cccc(c(=O)n1C(C)(C)C)c32.C=c1c2ccc3c4cccc5cccc(c6ccc(c(=O)n1C(C)(C)C)c2c36)c54.C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1cc(C(C)(C)C)ccc1C(=O)O.CC(C)(C)c1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(C)(C)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene?
The InChIKey is TWQJAHYBYYCJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO.C25H22O4.C24H20.C20H18.C19H22N2O/c1-15-17-11-12-20-18-9-5-7-16-8-6-10-19(23(16)18)21-13-14-22(24(17)25(20)21)26(29)28(15)27(2,3)4;1-14-5-8-18-21(11-14)29-22-13-16(26)7-10-19(22)23(18)20-12-15(25(2,3)4)6-9-17(20)24(27)28;1-24(2,3)21-14-13-19-17-10-5-8-15-7-4-9-16(22(15)17)18-11-6-12-20(21)23(18)19;1-20(2,3)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14;1-12-13-10-11-16(20(5)6)14-8-7-9-15(17(13)14)18(22)21(12)19(2,3)4/h5-14H,1H2,2-4H3;5-13,26H,1H2,2-4H3,(H,27,28);4-14H,1-3H3;4-12H,1-3H3;7-11H,1H2,2-6H3.
What are the key properties of 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene?
2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene has a molecular weight of 1623.10 g/mol, XLogP of 26.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one;4-tert-butyl-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid;16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one;3-tert-butylperylene;1-tert-butylpyrene is sourced from PubChem (CID 161007083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).