14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

About 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 167392855) has the molecular formula C55H51BN2O and a molecular weight of 766.84 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

Compound Name	14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
PubChem CID	167392855
Molecular Formula	C55H51BN2O
Molecular Weight	766.84 g/mol
Exact Mass	766.41
IUPAC Name	14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
SMILES	Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1ccc(-c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CC3(C)C
InChI	InChI=1S/C55H51BN2O/c1-33-26-47-52-48(27-33)58(45-19-15-21-50-51(45)38-18-13-14-20-49(38)59-50)44-24-22-36(35-16-11-10-12-17-35)29-41(44)56(52)42-30-39-40(55(8,9)32-54(39,6)7)31-46(42)57(47)43-25-23-37(28-34(43)2)53(3,4)5/h10-31H,32H2,1-9H3
InChIKey	UYGDNVDZJRLRHX-UHFFFAOYSA-N
XLogP	13.21
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.84
LogP ≤ 5	13.21
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 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 167392855) is 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1ccc(-c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CC3(C)C.

What is the InChIKey of 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is UYGDNVDZJRLRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BN2O/c1-33-26-47-52-48(27-33)58(45-19-15-21-50-51(45)38-18-13-14-20-49(38)59-50)44-24-22-36(35-16-11-10-12-17-35)29-41(44)56(52)42-30-39-40(55(8,9)32-54(39,6)7)31-46(42)57(47)43-25-23-37(28-34(43)2)53(3,4)5/h10-31H,32H2,1-9H3.

What are the key properties of 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 766.84 g/mol, XLogP of 13.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 167392855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).