8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C48H39B — CID 142356831

About 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 142356831) has the molecular formula C48H39B and a molecular weight of 626.65 g/mol. Its IUPAC name is 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 142356831
• Molecular Formula: C48H39B
• Molecular Weight: 626.65 g/mol
• Exact Mass: 626.31
• IUPAC Name: 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2B2c3ccccc3C(C)(C)c3cc(-c4cccc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)c4)cc1c32
• InChI: InChI=1S/C48H39B/c1-47(2)40-23-8-10-25-44(40)49-45-26-11-9-24-41(45)48(3,4)43-31-39(30-42(47)46(43)49)38-22-14-21-37(29-38)36-20-13-19-35(28-36)34-18-12-17-33(27-34)32-15-6-5-7-16-32/h5-31H,1-4H3
• InChIKey: ZYWQJZHDDPEGEU-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.65
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 142356831) is 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2B2c3ccccc3C(C)(C)c3cc(-c4cccc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)c4)cc1c32.

What is the InChIKey of 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is ZYWQJZHDDPEGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39B/c1-47(2)40-23-8-10-25-44(40)49-45-26-11-9-24-41(45)48(3,4)43-31-39(30-42(47)46(43)49)38-22-14-21-37(29-38)36-20-13-19-35(28-36)34-18-12-17-33(27-34)32-15-6-5-7-16-32/h5-31H,1-4H3.

What are the key properties of 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 626.65 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 142356831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).