8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C111H78BN3 — CID 172518441

About 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 172518441) has the molecular formula C111H78BN3 and a molecular weight of 1464.68 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 172518441
• Molecular Formula: C111H78BN3
• Molecular Weight: 1464.68 g/mol
• Exact Mass: 1463.63
• IUPAC Name: 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2ccc(-c3cc4c5c(c3)N(c3c(-c6cccc(-c7ccccc7)c6)cccc3-c3cccc(-c6ccccc6)c3)c3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4c3c(-c4cccc(-c5ccccc5)c4)cccc3-c3cccc(-c4ccccc4)c3)cc21
• InChI: InChI=1S/C111H78BN3/c1-111(2)98-58-24-25-59-102(98)113(93-52-22-9-23-53-93)103-63-60-85(70-99(103)111)92-73-106-108-107(74-92)115(110-96(90-50-28-46-83(68-90)77-36-14-5-15-37-77)56-31-57-97(110)91-51-29-47-84(69-91)78-38-16-6-17-39-78)105-65-62-87(80-42-20-8-21-43-80)72-101(105)112(108)100-71-86(79-40-18-7-19-41-79)61-64-104(100)114(106)109-94(88-48-26-44-81(66-88)75-32-10-3-11-33-75)54-30-55-95(109)89-49-27-45-82(67-89)76-34-12-4-13-35-76/h3-74H,1-2H3
• InChIKey: FHVPRAUPRAVWCM-UHFFFAOYSA-N
• XLogP: 28.22
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1464.68
LogP ≤ 5	28.22
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 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 172518441) is 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2ccccc2N(c2ccccc2)c2ccc(-c3cc4c5c(c3)N(c3c(-c6cccc(-c7ccccc7)c6)cccc3-c3cccc(-c6ccccc6)c3)c3ccc(-c6ccccc6)cc3B5c3cc(-c5ccccc5)ccc3N4c3c(-c4cccc(-c5ccccc5)c4)cccc3-c3cccc(-c4ccccc4)c3)cc21.

What is the InChIKey of 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is FHVPRAUPRAVWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H78BN3/c1-111(2)98-58-24-25-59-102(98)113(93-52-22-9-23-53-93)103-63-60-85(70-99(103)111)92-73-106-108-107(74-92)115(110-96(90-50-28-46-83(68-90)77-36-14-5-15-37-77)56-31-57-97(110)91-51-29-47-84(69-91)78-38-16-6-17-39-78)105-65-62-87(80-42-20-8-21-43-80)72-101(105)112(108)100-71-86(79-40-18-7-19-41-79)61-64-104(100)114(106)109-94(88-48-26-44-81(66-88)75-32-10-3-11-33-75)54-30-55-95(109)89-49-27-45-82(67-89)76-34-12-4-13-35-76/h3-74H,1-2H3.

What are the key properties of 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1464.68 g/mol, XLogP of 28.22, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-(9,9-dimethyl-10-phenylacridin-2-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 172518441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).