8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C70H45BN2 — CID 164772343

About 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 164772343) has the molecular formula C70H45BN2 and a molecular weight of 924.96 g/mol. Its IUPAC name is 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 164772343
• Molecular Formula: C70H45BN2
• Molecular Weight: 924.96 g/mol
• Exact Mass: 924.37
• IUPAC Name: 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc6)c6cccc4c65)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C70H45BN2/c1-3-20-46(21-4-1)66-52-24-7-11-28-56(52)68(57-29-12-8-25-53(57)66)48-38-42-50(43-39-48)72-62-34-17-15-32-60(62)71-61-33-16-18-35-63(61)73(65-37-19-36-64(72)70(65)71)51-44-40-49(41-45-51)69-58-30-13-9-26-54(58)67(47-22-5-2-6-23-47)55-27-10-14-31-59(55)69/h1-45H
• InChIKey: SEFDBAXCWYEDJK-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.96
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 164772343) is 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc(-c2c3ccccc3c(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc6)c6cccc4c65)cc3)c3ccccc23)cc1.

What is the InChIKey of 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is SEFDBAXCWYEDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45BN2/c1-3-20-46(21-4-1)66-52-24-7-11-28-56(52)68(57-29-12-8-25-53(57)66)48-38-42-50(43-39-48)72-62-34-17-15-32-60(62)71-61-33-16-18-35-63(61)73(65-37-19-36-64(72)70(65)71)51-44-40-49(41-45-51)69-58-30-13-9-26-54(58)67(47-22-5-2-6-23-47)55-27-10-14-31-59(55)69/h1-45H.

What are the key properties of 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 924.96 g/mol, XLogP of 17.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-(10-phenylanthracen-9-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 164772343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).