4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

About 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171444351) has the molecular formula C70H52BN3 and a molecular weight of 946.02 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name	4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID	171444351
Molecular Formula	C70H52BN3
Molecular Weight	946.02 g/mol
Exact Mass	945.43
IUPAC Name	4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES	CC(C)(C)c1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3N(c3ccccc3-c3ccccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)N2c1ccc(-c2ccccc2)cc1
InChI	InChI=1S/C70H52BN3/c1-70(2,3)59-31-17-13-27-55(59)52-38-42-65-61(44-52)71-60-43-51(48-23-9-5-10-24-48)37-41-66(60)74(62-32-18-14-28-56(62)50-25-11-6-12-26-50)68-46-54(73-63-33-19-15-29-57(63)58-30-16-20-34-64(58)73)45-67(69(68)71)72(65)53-39-35-49(36-40-53)47-21-7-4-8-22-47/h4-46H,1-3H3
InChIKey	DQGHTQKPFIVLIV-UHFFFAOYSA-N
XLogP	16.83
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.02
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171444351) is 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3N(c3ccccc3-c3ccccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is DQGHTQKPFIVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52BN3/c1-70(2,3)59-31-17-13-27-55(59)52-38-42-65-61(44-52)71-60-43-51(48-23-9-5-10-24-48)37-41-66(60)74(62-32-18-14-28-56(62)50-25-11-6-12-26-50)68-46-54(73-63-33-19-15-29-57(63)58-30-16-20-34-64(58)73)45-67(69(68)71)72(65)53-39-35-49(36-40-53)47-21-7-4-8-22-47/h4-46H,1-3H3.

What are the key properties of 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 946.02 g/mol, XLogP of 16.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-tert-butylphenyl)-11-carbazol-9-yl-18-phenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171444351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).