4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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

4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 171429863) has the molecular formula C57H55BN2O and a molecular weight of 794.89 g/mol. Its IUPAC name is 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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	4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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	171429863
Molecular Formula	C57H55BN2O
Molecular Weight	794.89 g/mol
Exact Mass	794.44
IUPAC Name	4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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	Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4ccc5ccoc5c4)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C57H55BN2O/c1-36-30-51-54-52(31-36)60(48-26-21-42(56(5,6)7)34-45(48)37-14-12-11-13-15-37)50-25-18-39(40-17-16-38-28-29-61-53(38)33-40)32-46(50)58(54)47-35-43(57(8,9)10)22-27-49(47)59(51)44-23-19-41(20-24-44)55(2,3)4/h11-35H,1-10H3
InChIKey	BNOAIFJEJAKRRJ-UHFFFAOYSA-N
XLogP	14.05
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	14.05
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-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 171429863) is 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4ccc5ccoc5c4)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 BNOAIFJEJAKRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55BN2O/c1-36-30-51-54-52(31-36)60(48-26-21-42(56(5,6)7)34-45(48)37-14-12-11-13-15-37)50-25-18-39(40-17-16-38-28-29-61-53(38)33-40)32-46(50)58(54)47-35-43(57(8,9)10)22-27-49(47)59(51)44-23-19-41(20-24-44)55(2,3)4/h11-35H,1-10H3.

What are the key properties of 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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?

4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 794.89 g/mol, XLogP of 14.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 171429863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).