2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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

C51H43N5O2S4 — CID 171455087

About 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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 171455087) has the molecular formula C51H43N5O2S4 and a molecular weight of 886.21 g/mol. Its IUPAC name is 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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: 171455087
• Molecular Formula: C51H43N5O2S4
• Molecular Weight: 886.21 g/mol
• Exact Mass: 885.23
• IUPAC Name: 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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(-n2c3c4sc(/C=C/c5ccc(N(C)C)cc5OCc5ccccc5)cc4sc3c3sc4cc(C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)sc4c32)cc1
• InChI: InChI=1S/C51H43N5O2S4/c1-6-7-8-10-13-31-16-20-35(21-17-31)56-44-47-41(25-37(59-47)23-19-33-18-22-36(55(4)5)24-39(33)57-30-32-14-11-9-12-15-32)61-49(44)50-45(56)48-42(62-50)26-40(60-48)43-38(29-54)46(34(27-52)28-53)58-51(43,2)3/h9,11-12,14-26H,6-8,10,13,30H2,1-5H3/b23-19+
• InChIKey: QYCJPYMAUKTTCA-FCDQGJHFSA-N
• XLogP: 14.66
• TPSA: 98.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.21
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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 171455087) is 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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(-n2c3c4sc(/C=C/c5ccc(N(C)C)cc5OCc5ccccc5)cc4sc3c3sc4cc(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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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 QYCJPYMAUKTTCA-FCDQGJHFSA-N. The full InChI is InChI=1S/C51H43N5O2S4/c1-6-7-8-10-13-31-16-20-35(21-17-31)56-44-47-41(25-37(59-47)23-19-33-18-22-36(55(4)5)24-39(33)57-30-32-14-11-9-12-15-32)61-49(44)50-45(56)48-42(62-50)26-40(60-48)43-38(29-54)46(34(27-52)28-53)58-51(43,2)3/h9,11-12,14-26H,6-8,10,13,30H2,1-5H3/b23-19+.

What are the key properties of 2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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 886.21 g/mol, XLogP of 14.66, 13 rotatable bonds, 0 hydrogen bond donors, and 11 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-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[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 171455087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).