2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile

C118H97N13O3S2 — CID 158382500

About 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile

2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile (PubChem CID 158382500) has the molecular formula C118H97N13O3S2 and a molecular weight of 1809.30 g/mol. Its IUPAC name is 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile
• PubChem CID: 158382500
• Molecular Formula: C118H97N13O3S2
• Molecular Weight: 1809.30 g/mol
• Exact Mass: 1807.73
• IUPAC Name: 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile
• SMILES: CCCCCCNC(=O)c1cc(C#Cc2ccc(C#N)cc2)ccc1C#Cc1ccc(C#N)cc1.CCCCCCc1cc(C#Cc2ccc(C#N)cc2)sc1C#Cc1ccc(C#N)cc1.CCCCCCc1cc(C#Cc2ccc(C#N)cn2)sc1C#Cc1ccc(C#N)cc1.CCCCCOc1cc(C#Cc2ccc(C#N)nc2)c(C(=O)CCCCC)cc1C#Cc1ncc(C#N)cn1
• InChI: InChI=1S/C32H29N5O2.C31H25N3O.C28H22N2S.C27H21N3S/c1-3-5-7-9-30(38)29-17-27(13-15-32-36-22-25(19-33)23-37-32)31(39-16-8-6-4-2)18-26(29)12-10-24-11-14-28(20-34)35-21-24;1-2-3-4-5-20-34-31(35)30-21-26(11-6-24-7-12-27(22-32)13-8-24)17-19-29(30)18-16-25-9-14-28(23-33)15-10-25;1-2-3-4-5-6-26-19-27(17-15-22-7-11-24(20-29)12-8-22)31-28(26)18-16-23-9-13-25(21-30)14-10-23;1-2-3-4-5-6-24-17-26(15-14-25-13-11-23(19-29)20-30-25)31-27(24)16-12-21-7-9-22(18-28)10-8-21/h11,14,17-18,21-23H,3-9,16H2,1-2H3;7-10,12-15,17,19,21H,2-5,20H2,1H3,(H,34,35);7-14,19H,2-6H2,1H3;7-11,13,17,20H,2-6H2,1H3
• InChIKey: GVYWZPHKDDDCDI-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 297.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.30
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile?

The IUPAC name of 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile (CID 158382500) is 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile is CCCCCCNC(=O)c1cc(C#Cc2ccc(C#N)cc2)ccc1C#Cc1ccc(C#N)cc1.CCCCCCc1cc(C#Cc2ccc(C#N)cc2)sc1C#Cc1ccc(C#N)cc1.CCCCCCc1cc(C#Cc2ccc(C#N)cn2)sc1C#Cc1ccc(C#N)cc1.CCCCCOc1cc(C#Cc2ccc(C#N)nc2)c(C(=O)CCCCC)cc1C#Cc1ncc(C#N)cn1.

What is the InChIKey of 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile?

The InChIKey is GVYWZPHKDDDCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2.C31H25N3O.C28H22N2S.C27H21N3S/c1-3-5-7-9-30(38)29-17-27(13-15-32-36-22-25(19-33)23-37-32)31(39-16-8-6-4-2)18-26(29)12-10-24-11-14-28(20-34)35-21-24;1-2-3-4-5-20-34-31(35)30-21-26(11-6-24-7-12-27(22-32)13-8-24)17-19-29(30)18-16-25-9-14-28(23-33)15-10-25;1-2-3-4-5-6-26-19-27(17-15-22-7-11-24(20-29)12-8-22)31-28(26)18-16-23-9-13-25(21-30)14-10-23;1-2-3-4-5-6-24-17-26(15-14-25-13-11-23(19-29)20-30-25)31-27(24)16-12-21-7-9-22(18-28)10-8-21/h11,14,17-18,21-23H,3-9,16H2,1-2H3;7-10,12-15,17,19,21H,2-5,20H2,1H3,(H,34,35);7-14,19H,2-6H2,1H3;7-11,13,17,20H,2-6H2,1H3.

What are the key properties of 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile?

2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile has a molecular weight of 1809.30 g/mol, XLogP of 23.51, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[2-(4-cyanophenyl)ethynyl]-N-hexylbenzamide;4-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]benzonitrile;6-[2-[5-[2-(4-cyanophenyl)ethynyl]-4-hexylthiophen-2-yl]ethynyl]pyridine-3-carbonitrile;2-[2-[4-[2-(6-cyano-3-pyridinyl)ethynyl]-5-hexanoyl-2-pentoxyphenyl]ethynyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158382500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).