2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

C129H129N9O3S6 — CID 46702929

IUPAC2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)s3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C=C/c5ccc(/C=C/C6=C(C#N)C(=C(C#N)C#N)OC6(C)C)s5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)s3)ccc2-1
InChIInChI=1S/C129H129N9O3S6/c1-13-19-25-31-67-127(68-32-26-20-14-2)109-73-85(112-64-55-97(145-112)49-46-91-40-43-94(142-91)52-61-106-103(82-136)121(88(76-130)77-131)139-124(106,7)8)37-58-100(109)115-118(127)116-101-59-38-86(113-65-56-98(146-113)50-47-92-41-44-95(143-92)53-62-107-104(83-137)122(89(78-132)79-133)140-125(107,9)10)74-110(101)128(69-33-27-21-15-3,70-34-28-22-16-4)120(116)117-102-60-39-87(75-111(102)129(119(115)117,71-35-29-23-17-5)72-36-30-24-18-6)114-66-57-99(147-114)51-48-93-42-45-96(144-93)54-63-108-105(84-138)123(90(80-134)81-135)141-126(108,11)12/h37-66,73-75H,13-36,67-72H2,1-12H3/b49-46+,50-47+,51-48+,61-52+,62-53+,63-54+
InChIKeyTUZGEVPATHZKQL-CMQVCSNWSA-N
MW2045.91 g/mol
LogP38.02
Rot. Bonds45

About 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 46702929) has the molecular formula C129H129N9O3S6 and a molecular weight of 2045.91 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID46702929
Molecular FormulaC129H129N9O3S6
Molecular Weight2045.91 g/mol
Exact Mass2043.85
IUPAC Name2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)s3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C=C/c5ccc(/C=C/C6=C(C#N)C(=C(C#N)C#N)OC6(C)C)s5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)s3)ccc2-1
InChIInChI=1S/C129H129N9O3S6/c1-13-19-25-31-67-127(68-32-26-20-14-2)109-73-85(112-64-55-97(145-112)49-46-91-40-43-94(142-91)52-61-106-103(82-136)121(88(76-130)77-131)139-124(106,7)8)37-58-100(109)115-118(127)116-101-59-38-86(113-65-56-98(146-113)50-47-92-41-44-95(143-92)53-62-107-104(83-137)122(89(78-132)79-133)140-125(107,9)10)74-110(101)128(69-33-27-21-15-3,70-34-28-22-16-4)120(116)117-102-60-39-87(75-111(102)129(119(115)117,71-35-29-23-17-5)72-36-30-24-18-6)114-66-57-99(147-114)51-48-93-42-45-96(144-93)54-63-108-105(84-138)123(90(80-134)81-135)141-126(108,11)12/h37-66,73-75H,13-36,67-72H2,1-12H3/b49-46+,50-47+,51-48+,61-52+,62-53+,63-54+
InChIKeyTUZGEVPATHZKQL-CMQVCSNWSA-N
XLogP38.02
TPSA241.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002045.91
LogP ≤ 538.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423665
2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 46702753
2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-10,10-dihexyl-11,11-di(pentadecyl)-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 171455002
2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101258327
2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423654
2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549543
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
2-[3-cyano-4-[(E)-2-[11,11-dibutyl-15-[4-(dimethylamino)phenyl]-10-hexyl-3,7,14,18-tetrathia-10-azapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 171455009
2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 171455062
2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 176800575
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88857469

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 46702929) is 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCC1(CCCCCC)c2cc(-c3ccc(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)s3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C=C/c5ccc(/C=C/C6=C(C#N)C(=C(C#N)C#N)OC6(C)C)s5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)s3)ccc2-1.
What is the InChIKey of 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is TUZGEVPATHZKQL-CMQVCSNWSA-N. The full InChI is InChI=1S/C129H129N9O3S6/c1-13-19-25-31-67-127(68-32-26-20-14-2)109-73-85(112-64-55-97(145-112)49-46-91-40-43-94(142-91)52-61-106-103(82-136)121(88(76-130)77-131)139-124(106,7)8)37-58-100(109)115-118(127)116-101-59-38-86(113-65-56-98(146-113)50-47-92-41-44-95(143-92)53-62-107-104(83-137)122(89(78-132)79-133)140-125(107,9)10)74-110(101)128(69-33-27-21-15-3,70-34-28-22-16-4)120(116)117-102-60-39-87(75-111(102)129(119(115)117,71-35-29-23-17-5)72-36-30-24-18-6)114-66-57-99(147-114)51-48-93-42-45-96(144-93)54-63-108-105(84-138)123(90(80-134)81-135)141-126(108,11)12/h37-66,73-75H,13-36,67-72H2,1-12H3/b49-46+,50-47+,51-48+,61-52+,62-53+,63-54+.
What are the key properties of 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 2045.91 g/mol, XLogP of 38.02, 45 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 46702929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).