1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline

C149H120AlN11O8S — CID 157184376

IUPAC1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
SMILESC1=Cc2cccc3c2C(C1)c1cccc2cccc-3c12.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cccc(O[Al](Oc3ccc(-c4ccccc4)cc3)Oc3cccc4ccc(C)nc34)c2n1.Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[C-]#[N+]C(C#N)C1C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1
InChIInChI=1S/C38H32N2.C20H18N2O2S.C20H12N2O2.C20H14.C19H19N3O.C12H10O.2C10H9NO.Al/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h3-28H,1-2H3;5-12H,3-4H2,1-2H3;1-10H,(H,21,23)(H,22,24);1-11,18H,12H2;5-12,16,19H,1,3-4H3;1-9,13H;2*2-6,12H,1H3;/q;;;;;;;;+3/p-3/b;;;;10-7+;;;;
InChIKeyAOYFRVJXCVBAHH-IIWIGUQWSA-K
MW2251.72 g/mol
LogP36.47
Rot. Bonds22

About 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline

1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 157184376) has the molecular formula C149H120AlN11O8S and a molecular weight of 2251.72 g/mol. Its IUPAC name is 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
PubChem CID157184376
Molecular FormulaC149H120AlN11O8S
Molecular Weight2251.72 g/mol
Exact Mass2249.89
IUPAC Name1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
SMILESC1=Cc2cccc3c2C(C1)c1cccc2cccc-3c12.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cccc(O[Al](Oc3ccc(-c4ccccc4)cc3)Oc3cccc4ccc(C)nc34)c2n1.Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[C-]#[N+]C(C#N)C1C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1
InChIInChI=1S/C38H32N2.C20H18N2O2S.C20H12N2O2.C20H14.C19H19N3O.C12H10O.2C10H9NO.Al/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h3-28H,1-2H3;5-12H,3-4H2,1-2H3;1-10H,(H,21,23)(H,22,24);1-11,18H,12H2;5-12,16,19H,1,3-4H3;1-9,13H;2*2-6,12H,1H3;/q;;;;;;;;+3/p-3/b;;;;10-7+;;;;
InChIKeyAOYFRVJXCVBAHH-IIWIGUQWSA-K
XLogP36.47
TPSA212.63 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002251.72
LogP ≤ 536.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline (CID 157184376) is 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline is C1=Cc2cccc3c2C(C1)c1cccc2cccc-3c12.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cccc(O[Al](Oc3ccc(-c4ccccc4)cc3)Oc3cccc4ccc(C)nc34)c2n1.Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[C-]#[N+]C(C#N)C1C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.
What is the InChIKey of 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline?
The InChIKey is AOYFRVJXCVBAHH-IIWIGUQWSA-K. The full InChI is InChI=1S/C38H32N2.C20H18N2O2S.C20H12N2O2.C20H14.C19H19N3O.C12H10O.2C10H9NO.Al/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h3-28H,1-2H3;5-12H,3-4H2,1-2H3;1-10H,(H,21,23)(H,22,24);1-11,18H,12H2;5-12,16,19H,1,3-4H3;1-9,13H;2*2-6,12H,1H3;/q;;;;;;;;+3/p-3/b;;;;10-7+;;;;.
What are the key properties of 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline?
1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 2251.72 g/mol, XLogP of 36.47, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12b-dihydroperylene;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis[(2-methylquinolin-8-yl)oxy]-(4-phenylphenoxy)alumane;5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 157184376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).