9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione

C38H33NO2 — CID 155306291

About 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione

9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione (PubChem CID 155306291) has the molecular formula C38H33NO2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione.

Molecular Properties

• Compound Name: 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione
• PubChem CID: 155306291
• Molecular Formula: C38H33NO2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.25
• IUPAC Name: 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione
• SMILES: CCCCc1cc2c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c3c3cc(CCCC)c4ccc5ccc1c1c5c4c3c21
• InChI: InChI=1S/C38H33NO2/c1-5-7-9-23-18-28-33-31-26(23)15-12-22-13-16-27-24(10-8-6-2)19-29(34(33)32(27)30(22)31)36-35(28)37(40)39(38(36)41)25-14-11-20(3)21(4)17-25/h11-19H,5-10H2,1-4H3
• InChIKey: MSTUGVBYRVBVQN-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 39.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione?

The IUPAC name of 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione (CID 155306291) is 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione.

What is the SMILES notation for 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione?

The canonical SMILES for 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione is CCCCc1cc2c3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c3c3cc(CCCC)c4ccc5ccc1c1c5c4c3c21.

What is the InChIKey of 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione?

The InChIKey is MSTUGVBYRVBVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO2/c1-5-7-9-23-18-28-33-31-26(23)15-12-22-13-16-27-24(10-8-6-2)19-29(34(33)32(27)30(22)31)36-35(28)37(40)39(38(36)41)25-14-11-20(3)21(4)17-25/h11-19H,5-10H2,1-4H3.

What are the key properties of 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione?

9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione has a molecular weight of 535.69 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-dibutyl-4-(3,4-dimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione is sourced from PubChem (CID 155306291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).