15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene

C46H33BN2O — CID 174114866

About 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene

15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene (PubChem CID 174114866) has the molecular formula C46H33BN2O and a molecular weight of 640.60 g/mol. Its IUPAC name is 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene.

Molecular Properties

• Compound Name: 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene
• PubChem CID: 174114866
• Molecular Formula: C46H33BN2O
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.27
• IUPAC Name: 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene
• SMILES: CB1c2cc3oc(-c4ccccc4)cc3cc2-n2c3ccccc3c3c4ccccc4c(-c4cccc5c4Nc4ccccc4C5(C)C)c1c32
• InChI: InChI=1S/C46H33BN2O/c1-46(2)33-20-10-11-22-36(33)48-44-32(19-13-21-34(44)46)41-29-16-7-8-17-30(29)42-31-18-9-12-23-37(31)49-38-24-28-25-39(27-14-5-4-6-15-27)50-40(28)26-35(38)47(3)43(41)45(42)49/h4-26,48H,1-3H3
• InChIKey: QIOSOSKRJKGYNJ-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 30.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.60
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene?

The IUPAC name of 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene (CID 174114866) is 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene.

What is the SMILES notation for 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene?

The canonical SMILES for 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene is CB1c2cc3oc(-c4ccccc4)cc3cc2-n2c3ccccc3c3c4ccccc4c(-c4cccc5c4Nc4ccccc4C5(C)C)c1c32.

What is the InChIKey of 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene?

The InChIKey is QIOSOSKRJKGYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33BN2O/c1-46(2)33-20-10-11-22-36(33)48-44-32(19-13-21-34(44)46)41-29-16-7-8-17-30(29)42-31-18-9-12-23-37(31)49-38-24-28-25-39(27-14-5-4-6-15-27)50-40(28)26-35(38)47(3)43(41)45(42)49/h4-26,48H,1-3H3.

What are the key properties of 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene?

15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene has a molecular weight of 640.60 g/mol, XLogP of 10.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(9,9-dimethyl-10H-acridin-4-yl)-17-methyl-22-phenyl-21-oxa-1-aza-17-boraheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,24]heptacosa-2,4,6,8(27),9,11,13,15,18,20(24),22,25-dodecaene is sourced from PubChem (CID 174114866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).