5-tert-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),15,17,19-nonaene

C64H53BN2 — CID 158724744

About 5-tert-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),15,17,19-nonaene

5-tert-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),15,17,19-nonaene (PubChem CID 158724744) has the molecular formula C64H53BN2 and a molecular weight of 860.95 g/mol. Its IUPAC name is 5-tert-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),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-tert-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),15,17,19-nonaene
• PubChem CID: 158724744
• Molecular Formula: C64H53BN2
• Molecular Weight: 860.95 g/mol
• Exact Mass: 860.43
• IUPAC Name: 5-tert-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),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(C(C)(C)C)ccc2B4c2ccccc2N3c2ccccc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C64H53BN2/c1-63(2,3)46-34-35-55-57(41-46)67(49-26-14-9-15-27-49)59-40-44(39-58-62(59)65(55)54-32-20-21-33-56(54)66(58)48-24-12-8-13-25-48)43-36-45(38-47(37-43)64(4,5)6)61-52-30-18-16-28-50(52)60(42-22-10-7-11-23-42)51-29-17-19-31-53(51)61/h7-41H,1-6H3
• InChIKey: AWSBZMZBBFUCGU-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.95
LogP ≤ 5	15.67
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 5-tert-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),15,17,19-nonaene?

The IUPAC name of 5-tert-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),15,17,19-nonaene (CID 158724744) is 5-tert-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),15,17,19-nonaene.

What is the SMILES notation for 5-tert-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),15,17,19-nonaene?

The canonical SMILES for 5-tert-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),15,17,19-nonaene is CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(C(C)(C)C)ccc2B4c2ccccc2N3c2ccccc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 5-tert-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),15,17,19-nonaene?

The InChIKey is AWSBZMZBBFUCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53BN2/c1-63(2,3)46-34-35-55-57(41-46)67(49-26-14-9-15-27-49)59-40-44(39-58-62(59)65(55)54-32-20-21-33-56(54)66(58)48-24-12-8-13-25-48)43-36-45(38-47(37-43)64(4,5)6)61-52-30-18-16-28-50(52)60(42-22-10-7-11-23-42)51-29-17-19-31-53(51)61/h7-41H,1-6H3.

What are the key properties of 5-tert-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),15,17,19-nonaene?

5-tert-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),15,17,19-nonaene has a molecular weight of 860.95 g/mol, XLogP of 15.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-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),15,17,19-nonaene is sourced from PubChem (CID 158724744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).