2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C64H60N4O2S4 — CID 171455055

About 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171455055) has the molecular formula C64H60N4O2S4 and a molecular weight of 1045.48 g/mol. Its IUPAC name is 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 171455055
• Molecular Formula: C64H60N4O2S4
• Molecular Weight: 1045.48 g/mol
• Exact Mass: 1044.36
• IUPAC Name: 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(/C=C/c5ccc(N(C)C)cc5OCc5ccccc5)sc34)-c3sc4cc(C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)sc4c32)cc1
• InChI: InChI=1S/C64H60N4O2S4/c1-7-9-11-14-18-41-22-28-46(29-23-41)64(47-30-24-42(25-31-47)19-15-12-10-8-2)56-59-53(35-49(71-59)33-27-44-26-32-48(68(5)6)34-51(44)69-40-43-20-16-13-17-21-43)73-61(56)62-57(64)60-54(74-62)36-52(72-60)55-50(39-67)58(45(37-65)38-66)70-63(55,3)4/h13,16-17,20-36H,7-12,14-15,18-19,40H2,1-6H3/b33-27+
• InChIKey: UTUZJKMJDIGFRF-MUGXBBEHSA-N
• XLogP: 18.05
• TPSA: 93.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.48
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171455055) is 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(/C=C/c5ccc(N(C)C)cc5OCc5ccccc5)sc34)-c3sc4cc(C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)sc4c32)cc1.

What is the InChIKey of 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is UTUZJKMJDIGFRF-MUGXBBEHSA-N. The full InChI is InChI=1S/C64H60N4O2S4/c1-7-9-11-14-18-41-22-28-46(29-23-41)64(47-30-24-42(25-31-47)19-15-12-10-8-2)56-59-53(35-49(71-59)33-27-44-26-32-48(68(5)6)34-51(44)69-40-43-20-16-13-17-21-43)73-61(56)62-57(64)60-54(74-62)36-52(72-60)55-50(39-67)58(45(37-65)38-66)70-63(55,3)4/h13,16-17,20-36H,7-12,14-15,18-19,40H2,1-6H3/b33-27+.

What are the key properties of 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 1045.48 g/mol, XLogP of 18.05, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10,10-bis(4-hexylphenyl)-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).