14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C54H44BN3 — CID 156624941

About 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 156624941) has the molecular formula C54H44BN3 and a molecular weight of 745.78 g/mol. Its IUPAC name is 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 156624941
• Molecular Formula: C54H44BN3
• Molecular Weight: 745.78 g/mol
• Exact Mass: 745.36
• IUPAC Name: 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1ccccc1N2c1ccc(N2c3ccccc3C(C)(C)c3ccccc32)cc1
• InChI: InChI=1S/C54H44BN3/c1-36(2)39-34-51-53-52(35-39)58(40-19-9-6-10-20-40)50-33-38(37-17-7-5-8-18-37)27-32-46(50)55(53)45-23-13-16-26-49(45)57(51)42-30-28-41(29-31-42)56-47-24-14-11-21-43(47)54(3,4)44-22-12-15-25-48(44)56/h5-36H,1-4H3
• InChIKey: NVSVWRKUPPVYTR-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.78
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
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 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 156624941) is 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1ccccc1N2c1ccc(N2c3ccccc3C(C)(C)c3ccccc32)cc1.

What is the InChIKey of 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is NVSVWRKUPPVYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44BN3/c1-36(2)39-34-51-53-52(35-39)58(40-19-9-6-10-20-40)50-33-38(37-17-7-5-8-18-37)27-32-46(50)55(53)45-23-13-16-26-49(45)57(51)42-30-28-41(29-31-42)56-47-24-14-11-21-43(47)54(3,4)44-22-12-15-25-48(44)56/h5-36H,1-4H3.

What are the key properties of 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 745.78 g/mol, XLogP of 12.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,8-diphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 156624941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).