(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene

C136H148N10O6S2 — CID 158305234

IUPAC(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene
SMILESC.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1
InChIInChI=1S/C36H44.C30H35N3O.C26H26N2O2S.C23H21N3O.C20H18N2O2S.CH4/c1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;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;/h13-20H,1-12H3;9-10,15-18H,11-14H2,1-7H3;5-8,13-14H,9-12H2,1-4H3;7-8,11-14H,3-6,9-10H2,1H3;5-12H,3-4H2,1-2H3;1H4/b;10-9+,25-21-;;8-7+,22-20-;;
InChIKeyGMZQGLVXHOSWFK-SQDVWJTRSA-N
MW2082.88 g/mol
LogP35.04
Rot. Bonds9

About (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene

(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene (PubChem CID 158305234) has the molecular formula C136H148N10O6S2 and a molecular weight of 2082.88 g/mol. Its IUPAC name is (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene.

Molecular Properties

Compound Name(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene
PubChem CID158305234
Molecular FormulaC136H148N10O6S2
Molecular Weight2082.88 g/mol
Exact Mass2081.10
IUPAC Name(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene
SMILESC.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1
InChIInChI=1S/C36H44.C30H35N3O.C26H26N2O2S.C23H21N3O.C20H18N2O2S.CH4/c1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;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;/h13-20H,1-12H3;9-10,15-18H,11-14H2,1-7H3;5-8,13-14H,9-12H2,1-4H3;7-8,11-14H,3-6,9-10H2,1H3;5-12H,3-4H2,1-2H3;1H4/b;10-9+,25-21-;;8-7+,22-20-;;
InChIKeyGMZQGLVXHOSWFK-SQDVWJTRSA-N
XLogP35.04
TPSA173.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002082.88
LogP ≤ 535.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene?
The IUPAC name of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene (CID 158305234) is (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene.
What is the SMILES notation for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene?
The canonical SMILES for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene is C.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.
What is the InChIKey of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene?
The InChIKey is GMZQGLVXHOSWFK-SQDVWJTRSA-N. The full InChI is InChI=1S/C36H44.C30H35N3O.C26H26N2O2S.C23H21N3O.C20H18N2O2S.CH4/c1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;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;/h13-20H,1-12H3;9-10,15-18H,11-14H2,1-7H3;5-8,13-14H,9-12H2,1-4H3;7-8,11-14H,3-6,9-10H2,1H3;5-12H,3-4H2,1-2H3;1H4/b;10-9+,25-21-;;8-7+,22-20-;;.
What are the key properties of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene?
(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene has a molecular weight of 2082.88 g/mol, XLogP of 35.04, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;methane;2,5,8,11-tetratert-butylperylene is sourced from PubChem (CID 158305234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).