16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

C34H23NO2 — CID 144936114

About 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 144936114) has the molecular formula C34H23NO2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

• Compound Name: 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
• PubChem CID: 144936114
• Molecular Formula: C34H23NO2
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.17
• IUPAC Name: 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
• SMILES: CC#Cc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)N(c1ccccc1C(C)C)C4=O
• InChI: InChI=1S/C34H23NO2/c1-4-8-20-13-14-24-26-16-18-28-32-27(17-15-25(31(26)32)23-11-7-10-22(20)30(23)24)33(36)35(34(28)37)29-12-6-5-9-21(29)19(2)3/h5-7,9-19H,1-3H3
• InChIKey: KKOWCLPFTAPYOC-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?

The IUPAC name of 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (CID 144936114) is 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.

What is the SMILES notation for 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?

The canonical SMILES for 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is CC#Cc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)N(c1ccccc1C(C)C)C4=O.

What is the InChIKey of 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?

The InChIKey is KKOWCLPFTAPYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NO2/c1-4-8-20-13-14-24-26-16-18-28-32-27(17-15-25(31(26)32)23-11-7-10-22(20)30(23)24)33(36)35(34(28)37)29-12-6-5-9-21(29)19(2)3/h5-7,9-19H,1-3H3.

What are the key properties of 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?

16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 477.56 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 144936114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).