8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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

About 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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

8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 166005750) has the molecular formula C69H59BN2 and a molecular weight of 927.06 g/mol. Its IUPAC name is 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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	8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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	166005750
Molecular Formula	C69H59BN2
Molecular Weight	927.06 g/mol
Exact Mass	926.48
IUPAC Name	8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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	Cc1cc(C)c(-c2ccc3c(c2)B2c4cc(-c5c(C)cc(C)cc5C)ccc4N(c4ccc(-c5ccccc5)cc4)c4cc(-c5c(C)cc(C)cc5C)cc(c42)N3c2ccc(-c3ccccc3)cc2)c(C)c1
InChI	InChI=1S/C69H59BN2/c1-42-32-45(4)66(46(5)33-42)55-24-30-62-60(38-55)70-61-39-56(67-47(6)34-43(2)35-48(67)7)25-31-63(61)72(59-28-22-54(23-29-59)52-18-14-11-15-19-52)65-41-57(68-49(8)36-44(3)37-50(68)9)40-64(69(65)70)71(62)58-26-20-53(21-27-58)51-16-12-10-13-17-51/h10-41H,1-9H3
InChIKey	FQGACIMFKFCPQP-UHFFFAOYSA-N
XLogP	16.88
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.06
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 166005750) is 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(-c2ccc3c(c2)B2c4cc(-c5c(C)cc(C)cc5C)ccc4N(c4ccc(-c5ccccc5)cc4)c4cc(-c5c(C)cc(C)cc5C)cc(c42)N3c2ccc(-c3ccccc3)cc2)c(C)c1.

What is the InChIKey of 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 FQGACIMFKFCPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59BN2/c1-42-32-45(4)66(46(5)33-42)55-24-30-62-60(38-55)70-61-39-56(67-47(6)34-43(2)35-48(67)7)25-31-63(61)72(59-28-22-54(23-29-59)52-18-14-11-15-19-52)65-41-57(68-49(8)36-44(3)37-50(68)9)40-64(69(65)70)71(62)58-26-20-53(21-27-58)51-16-12-10-13-17-51/h10-41H,1-9H3.

What are the key properties of 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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?

8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 927.06 g/mol, XLogP of 16.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 166005750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).