23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione

C45H40N2O2 — CID 123482837

About 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione

23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione (PubChem CID 123482837) has the molecular formula C45H40N2O2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione.

Molecular Properties

• Compound Name: 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione
• PubChem CID: 123482837
• Molecular Formula: C45H40N2O2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.31
• IUPAC Name: 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione
• SMILES: CCCCCn1c2ccccc2c2c3cccc4c5ccc6c7c(ccc(c(cc21)c43)c75)C(=O)N(c1c(C(C)C)cccc1C(C)C)C6=O
• InChI: InChI=1S/C45H40N2O2/c1-6-7-10-23-46-37-18-9-8-13-32(37)40-33-17-12-16-29-30-19-21-34-42-35(22-20-31(41(30)42)36(39(29)33)24-38(40)46)45(49)47(44(34)48)43-27(25(2)3)14-11-15-28(43)26(4)5/h8-9,11-22,24-26H,6-7,10,23H2,1-5H3
• InChIKey: GTDJONYXTHXCDG-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione?

The IUPAC name of 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione (CID 123482837) is 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione.

What is the SMILES notation for 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione?

The canonical SMILES for 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione is CCCCCn1c2ccccc2c2c3cccc4c5ccc6c7c(ccc(c(cc21)c43)c75)C(=O)N(c1c(C(C)C)cccc1C(C)C)C6=O.

What is the InChIKey of 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione?

The InChIKey is GTDJONYXTHXCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N2O2/c1-6-7-10-23-46-37-18-9-8-13-32(37)40-33-17-12-16-29-30-19-21-34-42-35(22-20-31(41(30)42)36(39(29)33)24-38(40)46)45(49)47(44(34)48)43-27(25(2)3)14-11-15-28(43)26(4)5/h8-9,11-22,24-26H,6-7,10,23H2,1-5H3.

What are the key properties of 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione?

23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione has a molecular weight of 640.83 g/mol, XLogP of 12.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione is sourced from PubChem (CID 123482837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).