4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde

C36H21NO3 — CID 54770634

About 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde

4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde (PubChem CID 54770634) has the molecular formula C36H21NO3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde
• PubChem CID: 54770634
• Molecular Formula: C36H21NO3
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.15
• IUPAC Name: 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde
• SMILES: O=Cc1ccc(-c2ccc(CN3C(=O)c4ccc5c6cccc7cccc(c8ccc(c4c58)C3=O)c76)cc2)cc1
• InChI: InChI=1S/C36H21NO3/c38-20-22-9-13-24(14-10-22)23-11-7-21(8-12-23)19-37-35(39)30-17-15-28-26-5-1-3-25-4-2-6-27(32(25)26)29-16-18-31(36(37)40)34(30)33(28)29/h1-18,20H,19H2
• InChIKey: JCLRMORIGBCOAB-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde?

The IUPAC name of 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde (CID 54770634) is 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde.

What is the SMILES notation for 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde?

The canonical SMILES for 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde is O=Cc1ccc(-c2ccc(CN3C(=O)c4ccc5c6cccc7cccc(c8ccc(c4c58)C3=O)c76)cc2)cc1.

What is the InChIKey of 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde?

The InChIKey is JCLRMORIGBCOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NO3/c38-20-22-9-13-24(14-10-22)23-11-7-21(8-12-23)19-37-35(39)30-17-15-28-26-5-1-3-25-4-2-6-27(32(25)26)29-16-18-31(36(37)40)34(30)33(28)29/h1-18,20H,19H2.

What are the key properties of 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde?

4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde has a molecular weight of 515.57 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)methyl]phenyl]benzaldehyde is sourced from PubChem (CID 54770634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).