2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

C65H72N6O2S2Si — CID 171455086

About 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171455086) has the molecular formula C65H72N6O2S2Si and a molecular weight of 1061.55 g/mol. Its IUPAC name is 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 171455086
• Molecular Formula: C65H72N6O2S2Si
• Molecular Weight: 1061.55 g/mol
• Exact Mass: 1060.49
• IUPAC Name: 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(C)CCO[Si](C)(C)C(C)(C)C)cc6)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)cc32)cc1
• InChI: InChI=1S/C65H72N6O2S2Si/c1-11-13-15-17-19-44-21-27-49(28-22-44)70-56-39-53-57(38-52(56)62-58(70)37-51(74-62)33-34-55-54(43-68)61(47(41-66)42-67)73-65(55,6)7)71(50-29-23-45(24-30-50)20-18-16-14-12-2)59-40-60(75-63(53)59)46-25-31-48(32-26-46)69(8)35-36-72-76(9,10)64(3,4)5/h21-34,37-40H,11-20,35-36H2,1-10H3/b34-33+
• InChIKey: QMBRGEGGWVGBTB-JEIPZWNWSA-N
• XLogP: 18.32
• TPSA: 102.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.55
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171455086) is 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(C)CCO[Si](C)(C)C(C)(C)C)cc6)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)cc32)cc1.

What is the InChIKey of 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is QMBRGEGGWVGBTB-JEIPZWNWSA-N. The full InChI is InChI=1S/C65H72N6O2S2Si/c1-11-13-15-17-19-44-21-27-49(28-22-44)70-56-39-53-57(38-52(56)62-58(70)37-51(74-62)33-34-55-54(43-68)61(47(41-66)42-67)73-65(55,6)7)71(50-29-23-45(24-30-50)20-18-16-14-12-2)59-40-60(75-63(53)59)46-25-31-48(32-26-46)69(8)35-36-72-76(9,10)64(3,4)5/h21-34,37-40H,11-20,35-36H2,1-10H3/b34-33+.

What are the key properties of 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 1061.55 g/mol, XLogP of 18.32, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).