4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C57H45BO2 — CID 159423624

About 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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 159423624) has the molecular formula C57H45BO2 and a molecular weight of 772.80 g/mol. Its IUPAC name is 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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: 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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: 159423624
• Molecular Formula: C57H45BO2
• Molecular Weight: 772.80 g/mol
• Exact Mass: 772.35
• IUPAC Name: 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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)c1ccc2c(c1)B1c3ccccc3Oc3cc(-c4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc(C(C)(C)c5ccccc5)c4)cc(c31)O2
• InChI: InChI=1S/C57H45BO2/c1-56(2,3)41-28-29-50-48(35-41)58-47-26-16-17-27-49(47)59-51-33-38(34-52(60-50)55(51)58)37-30-39(32-42(31-37)57(4,5)40-20-10-7-11-21-40)54-45-24-14-12-22-43(45)53(36-18-8-6-9-19-36)44-23-13-15-25-46(44)54/h6-35H,1-5H3
• InChIKey: XIUSRKKEPXTKNR-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.80
LogP ≤ 5	13.35
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-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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 159423624) is 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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)c1ccc2c(c1)B1c3ccccc3Oc3cc(-c4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc(C(C)(C)c5ccccc5)c4)cc(c31)O2.

What is the InChIKey of 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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 XIUSRKKEPXTKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45BO2/c1-56(2,3)41-28-29-50-48(35-41)58-47-26-16-17-27-49(47)59-51-33-38(34-52(60-50)55(51)58)37-30-39(32-42(31-37)57(4,5)40-20-10-7-11-21-40)54-45-24-14-12-22-43(45)53(36-18-8-6-9-19-36)44-23-13-15-25-46(44)54/h6-35H,1-5H3.

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

4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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 772.80 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-dioxa-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 159423624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).