2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile

C32H21N3OS — CID 176682213

IUPAC2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile
SMILESCC1=C(/C=C/c2cc3c4cccc5ccc6c7ccccc7n(c3s2)c6c54)C(C)(C)OC1=C(C#N)C#N
InChIInChI=1S/C32H21N3OS/c1-18-26(32(2,3)36-30(18)20(16-33)17-34)14-12-21-15-25-23-9-6-7-19-11-13-24-22-8-4-5-10-27(22)35(31(25)37-21)29(24)28(19)23/h4-15H,1-3H3/b14-12+
InChIKeyQPSOIUNYKWSRDE-WYMLVPIESA-N
MW495.61 g/mol
LogP8.49
Rot. Bonds2

About 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile

2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile (PubChem CID 176682213) has the molecular formula C32H21N3OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile
PubChem CID176682213
Molecular FormulaC32H21N3OS
Molecular Weight495.61 g/mol
Exact Mass495.14
IUPAC Name2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile
SMILESCC1=C(/C=C/c2cc3c4cccc5ccc6c7ccccc7n(c3s2)c6c54)C(C)(C)OC1=C(C#N)C#N
InChIInChI=1S/C32H21N3OS/c1-18-26(32(2,3)36-30(18)20(16-33)17-34)14-12-21-15-25-23-9-6-7-19-11-13-24-22-8-4-5-10-27(22)35(31(25)37-21)29(24)28(19)23/h4-15H,1-3H3/b14-12+
InChIKeyQPSOIUNYKWSRDE-WYMLVPIESA-N
XLogP8.49
TPSA61.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 176682310
5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 176682277
2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423654
4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene
CID 176682161
CID 176682168
CID 176682168
10-phenyl-1,10-diazaoctacyclo[16.10.2.02,14.03,11.04,9.015,29.022,30.023,28]triaconta-2(14),3(11),4,6,8,12,15(29),16,18(30),19,21,23,25,27-tetradecaene
CID 171084604
10,20-diazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene-7,13-dicarbonitrile
CID 164528744
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
CID 164528071
7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
CID 164528072
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
CID 163298329
1,5,28-triazaundecacyclo[19.17.3.02,14.04,12.06,11.015,39.018,40.022,27.028,41.029,38.031,36]hentetraconta-2(14),3,6,8,10,12,15(39),16,18(40),19,21(41),22,24,26,29,31,33,35,37-nonadecaene
CID 154967815

Frequently Asked Questions

What is the IUPAC name of 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile (CID 176682213) is 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile is CC1=C(/C=C/c2cc3c4cccc5ccc6c7ccccc7n(c3s2)c6c54)C(C)(C)OC1=C(C#N)C#N.
What is the InChIKey of 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile?
The InChIKey is QPSOIUNYKWSRDE-WYMLVPIESA-N. The full InChI is InChI=1S/C32H21N3OS/c1-18-26(32(2,3)36-30(18)20(16-33)17-34)14-12-21-15-25-23-9-6-7-19-11-13-24-22-8-4-5-10-27(22)35(31(25)37-21)29(24)28(19)23/h4-15H,1-3H3/b14-12+.
What are the key properties of 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile?
2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile has a molecular weight of 495.61 g/mol, XLogP of 8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 176682213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).