2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile

C51H66N4O — CID 154658464

About 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile

2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile (PubChem CID 154658464) has the molecular formula C51H66N4O and a molecular weight of 751.12 g/mol. Its IUPAC name is 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile
• PubChem CID: 154658464
• Molecular Formula: C51H66N4O
• Molecular Weight: 751.12 g/mol
• Exact Mass: 750.52
• IUPAC Name: 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=C)CC(C)(C)CCC(C)C(=C)C)c(C)c(C(=C)C#N)c(C)c(C)cc4nc(cc1[nH]2)C(C)=C4CC)C(CCC(C)=O)C3C
• InChI: InChI=1S/C51H66N4O/c1-17-40-36(11)45-26-48-41(18-2)37(12)44(54-48)25-46-38(13)42(20-19-34(9)56)50(55-46)43(23-30(5)27-51(15,16)22-21-31(6)29(3)4)39(14)49(33(8)28-52)35(10)32(7)24-47(40)53-45/h18,24-26,31,38,42,54H,2-3,5,8,17,19-23,27H2,1,4,6-7,9-16H3/b32-24-,35-32+,43-39-,44-25-,45-26+,46-25-,47-24+,48-26-,49-35+,49-39-,50-43-
• InChIKey: MUIRLQYKHIKOJZ-FBHMCZTISA-N
• XLogP: 13.91
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.12
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile?

The IUPAC name of 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile (CID 154658464) is 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile.

What is the SMILES notation for 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile?

The canonical SMILES for 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile is C=Cc1c(C)c2cc3nc(c(CC(=C)CC(C)(C)CCC(C)C(=C)C)c(C)c(C(=C)C#N)c(C)c(C)cc4nc(cc1[nH]2)C(C)=C4CC)C(CCC(C)=O)C3C.

What is the InChIKey of 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile?

The InChIKey is MUIRLQYKHIKOJZ-FBHMCZTISA-N. The full InChI is InChI=1S/C51H66N4O/c1-17-40-36(11)45-26-48-41(18-2)37(12)44(54-48)25-46-38(13)42(20-19-34(9)56)50(55-46)43(23-30(5)27-51(15,16)22-21-31(6)29(3)4)39(14)49(33(8)28-52)35(10)32(7)24-47(40)53-45/h18,24-26,31,38,42,54H,2-3,5,8,17,19-23,27H2,1,4,6-7,9-16H3/b32-24-,35-32+,43-39-,44-25-,45-26+,46-25-,47-24+,48-26-,49-35+,49-39-,50-43-.

What are the key properties of 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile?

2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile has a molecular weight of 751.12 g/mol, XLogP of 13.91, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-ethenyl-19-ethyl-5,9,13,15,16,20-hexamethyl-10-(3-oxobutyl)-12-(4,4,7,8-tetramethyl-2-methylidenenon-8-enyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3,5,7,11(22),12,14,16,18(21),19-decaen-14-yl]prop-2-enenitrile is sourced from PubChem (CID 154658464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).