11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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

C66H55BO2 — CID 158763954

About 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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

11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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 158763954) has the molecular formula C66H55BO2 and a molecular weight of 890.98 g/mol. Its IUPAC name is 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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: 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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: 158763954
• Molecular Formula: C66H55BO2
• Molecular Weight: 890.98 g/mol
• Exact Mass: 890.43
• IUPAC Name: 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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)Oc2cc(C(C)(C)c5ccccc5)ccc2B4c2ccc(C(C)(C)c4ccccc4)cc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C66H55BO2/c1-64(2,3)50-36-43(35-45(37-50)62-53-29-19-17-27-51(53)61(42-21-11-8-12-22-42)52-28-18-20-30-54(52)62)44-38-59-63-60(39-44)69-58-41-49(66(6,7)47-25-15-10-16-26-47)32-34-56(58)67(63)55-33-31-48(40-57(55)68-59)65(4,5)46-23-13-9-14-24-46/h8-41H,1-7H3
• InChIKey: RUBASOJYBZKBJW-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.98
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 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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 158763954) is 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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)Oc2cc(C(C)(C)c5ccccc5)ccc2B4c2ccc(C(C)(C)c4ccccc4)cc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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 RUBASOJYBZKBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55BO2/c1-64(2,3)50-36-43(35-45(37-50)62-53-29-19-17-27-51(53)61(42-21-11-8-12-22-42)52-28-18-20-30-54(52)62)44-38-59-63-60(39-44)69-58-41-49(66(6,7)47-25-15-10-16-26-47)32-34-56(58)67(63)55-33-31-48(40-57(55)68-59)65(4,5)46-23-13-9-14-24-46/h8-41H,1-7H3.

What are the key properties of 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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?

11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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 890.98 g/mol, XLogP of 15.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5,17-bis(2-phenylpropan-2-yl)-8,14-dioxa-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 158763954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).