2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile

C39H38N2O2 — CID 177410339

About 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile

2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile (PubChem CID 177410339) has the molecular formula C39H38N2O2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile
• PubChem CID: 177410339
• Molecular Formula: C39H38N2O2
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.29
• IUPAC Name: 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile
• SMILES: COc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@H]2[C@H]3C[C@H]([C@H]4[C@@H]3[C@@H]3[C@H]5[C@H]6C[C@@H]([C@H]5[C@H]43)[C@H]3[C@@H]6[C@H]4CC[C@@H]3C4=C(C#N)C#N)[C@H]21
• InChI: InChI=1S/C39H38N2O2/c1-42-38-15-5-3-4-6-16(15)39(43-2)35-24-11-23(34(35)38)28-21-10-22(29(24)28)33-32(21)36-30-19-9-20(31(30)37(33)36)27-18-8-7-17(26(19)27)25(18)14(12-40)13-41/h3-6,17-24,26-33,36-37H,7-11H2,1-2H3/t17-,18+,19-,20+,21+,22-,23-,24+,26+,27-,28+,29-,30-,31+,32+,33-,36-,37+
• InChIKey: NKQMVRACXGQCIG-OBVIXAQESA-N
• XLogP: 7.31
• TPSA: 66.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile?

The IUPAC name of 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile (CID 177410339) is 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile.

What is the SMILES notation for 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile?

The canonical SMILES for 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile is COc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@H]2[C@H]3C[C@H]([C@H]4[C@@H]3[C@@H]3[C@H]5[C@H]6C[C@@H]([C@H]5[C@H]43)[C@H]3[C@@H]6[C@H]4CC[C@@H]3C4=C(C#N)C#N)[C@H]21.

What is the InChIKey of 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile?

The InChIKey is NKQMVRACXGQCIG-OBVIXAQESA-N. The full InChI is InChI=1S/C39H38N2O2/c1-42-38-15-5-3-4-6-16(15)39(43-2)35-24-11-23(34(35)38)28-21-10-22(29(24)28)33-32(21)36-30-19-9-20(31(30)37(33)36)27-18-8-7-17(26(19)27)25(18)14(12-40)13-41/h3-6,17-24,26-33,36-37H,7-11H2,1-2H3/t17-,18+,19-,20+,21+,22-,23-,24+,26+,27-,28+,29-,30-,31+,32+,33-,36-,37+.

What are the key properties of 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile?

2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile has a molecular weight of 566.75 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile is sourced from PubChem (CID 177410339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).