2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile

C58H58N6OS2 — CID 176630271

About 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile (PubChem CID 176630271) has the molecular formula C58H58N6OS2 and a molecular weight of 919.28 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile
• PubChem CID: 176630271
• Molecular Formula: C58H58N6OS2
• Molecular Weight: 919.28 g/mol
• Exact Mass: 918.41
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(C)C)cc6)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4C(C#N)C(=C(C#N)C#N)OC4(C)C)cc32)cc1
• InChI: InChI=1S/C58H58N6OS2/c1-7-9-11-13-15-38-17-23-43(24-18-38)63-50-33-47-51(32-46(50)56-52(63)31-45(66-56)29-30-49-48(37-61)55(41(35-59)36-60)65-58(49,3)4)64(44-25-19-39(20-26-44)16-14-12-10-8-2)53-34-54(67-57(47)53)40-21-27-42(28-22-40)62(5)6/h17-34,48-49H,7-16H2,1-6H3/b30-29+
• InChIKey: MFYBLALTTDJJIO-QVIHXGFCSA-N
• XLogP: 15.86
• TPSA: 93.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.28
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile (CID 176630271) is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(C)C)cc6)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4C(C#N)C(=C(C#N)C#N)OC4(C)C)cc32)cc1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile?

The InChIKey is MFYBLALTTDJJIO-QVIHXGFCSA-N. The full InChI is InChI=1S/C58H58N6OS2/c1-7-9-11-13-15-38-17-23-43(24-18-38)63-50-33-47-51(32-46(50)56-52(63)31-45(66-56)29-30-49-48(37-61)55(41(35-59)36-60)65-58(49,3)4)64(44-25-19-39(20-26-44)16-14-12-10-8-2)53-34-54(67-57(47)53)40-21-27-42(28-22-40)62(5)6/h17-34,48-49H,7-16H2,1-6H3/b30-29+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile has a molecular weight of 919.28 g/mol, XLogP of 15.86, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)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]-5,5-dimethyloxolan-2-ylidene]propanedinitrile is sourced from PubChem (CID 176630271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).