4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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

C68H61BN2 — CID 157469617

About 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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

4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 157469617) has the molecular formula C68H61BN2 and a molecular weight of 917.06 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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: 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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: 157469617
• Molecular Formula: C68H61BN2
• Molecular Weight: 917.06 g/mol
• Exact Mass: 916.49
• IUPAC Name: 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccccc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C68H61BN2/c1-66(2,3)48-33-35-59-57(42-48)69-58-43-49(67(4,5)6)34-36-60(58)71(52-27-17-12-18-28-52)62-41-46(40-61(65(62)69)70(59)51-25-15-11-16-26-51)45-37-47(39-50(38-45)68(7,8)9)64-55-31-21-19-29-53(55)63(44-23-13-10-14-24-44)54-30-20-22-32-56(54)64/h10-43H,1-9H3
• InChIKey: ARXHPUGJTANORR-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.06
LogP ≤ 5	16.97
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 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 157469617) is 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccccc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 ARXHPUGJTANORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN2/c1-66(2,3)48-33-35-59-57(42-48)69-58-43-49(67(4,5)6)34-36-60(58)71(52-27-17-12-18-28-52)62-41-46(40-61(65(62)69)70(59)51-25-15-11-16-26-51)45-37-47(39-50(38-45)68(7,8)9)64-55-31-21-19-29-53(55)63(44-23-13-10-14-24-44)54-30-20-22-32-56(54)64/h10-43H,1-9H3.

What are the key properties of 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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?

4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 917.06 g/mol, XLogP of 16.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-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 157469617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).