2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C53H51F3N6O2S2 — CID 171455081

About 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171455081) has the molecular formula C53H51F3N6O2S2 and a molecular weight of 925.16 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 171455081
• Molecular Formula: C53H51F3N6O2S2
• Molecular Weight: 925.16 g/mol
• Exact Mass: 924.35
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CCCCCCn1c2cc3c4sc(-c5ccc(N(C)C)cc5OCc5ccccc5)cc4n(CCCCCC)c3cc2c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)cc21
• InChI: InChI=1S/C53H51F3N6O2S2/c1-6-8-10-15-23-61-43-28-40-44(27-39(43)50-45(61)26-37(65-50)20-22-42-41(32-59)49(35(30-57)31-58)64-52(42,3)53(54,55)56)62(24-16-11-9-7-2)46-29-48(66-51(40)46)38-21-19-36(60(4)5)25-47(38)63-33-34-17-13-12-14-18-34/h12-14,17-22,25-29H,6-11,15-16,23-24,33H2,1-5H3/b22-20+
• InChIKey: ZEIVYLQPIYUCLY-LSDHQDQOSA-N
• XLogP: 14.98
• TPSA: 102.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.16
LogP ≤ 5	14.98
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171455081) is 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCn1c2cc3c4sc(-c5ccc(N(C)C)cc5OCc5ccccc5)cc4n(CCCCCC)c3cc2c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)cc21.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is ZEIVYLQPIYUCLY-LSDHQDQOSA-N. The full InChI is InChI=1S/C53H51F3N6O2S2/c1-6-8-10-15-23-61-43-28-40-44(27-39(43)50-45(61)26-37(65-50)20-22-42-41(32-59)49(35(30-57)31-58)64-52(42,3)53(54,55)56)62(24-16-11-9-7-2)46-29-48(66-51(40)46)38-21-19-36(60(4)5)25-47(38)63-33-34-17-13-12-14-18-34/h12-14,17-22,25-29H,6-11,15-16,23-24,33H2,1-5H3/b22-20+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 925.16 g/mol, XLogP of 14.98, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-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-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).