4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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

4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 177115236) has the molecular formula C74H57BN2O2 and a molecular weight of 1017.09 g/mol. Its IUPAC name is 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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	4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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	177115236
Molecular Formula	C74H57BN2O2
Molecular Weight	1017.09 g/mol
Exact Mass	1016.45
IUPAC Name	4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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(-c4ccccc4C(C)(C)C)ccc3N(c3ccccc3-c3ccc4oc5ccccc5c4c3)c3cccc(c31)N2c1ccccc1-c1ccc2oc3ccccc3c2c1
InChI	InChI=1S/C74H57BN2O2/c1-73(2,3)58-26-13-7-20-50(58)48-34-38-64-60(44-48)75-61-45-49(51-21-8-14-27-59(51)74(4,5)6)35-39-65(61)77(63-29-16-10-23-53(63)47-37-41-71-57(43-47)55-25-12-18-33-69(55)79-71)67-31-19-30-66(72(67)75)76(64)62-28-15-9-22-52(62)46-36-40-70-56(42-46)54-24-11-17-32-68(54)78-70/h7-45H,1-6H3
InChIKey	DJVZUQLHHQORQR-UHFFFAOYSA-N
XLogP	18.83
TPSA	32.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.09
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 177115236) is 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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(-c4ccccc4C(C)(C)C)ccc3N(c3ccccc3-c3ccc4oc5ccccc5c4c3)c3cccc(c31)N2c1ccccc1-c1ccc2oc3ccccc3c2c1.

What is the InChIKey of 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 DJVZUQLHHQORQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H57BN2O2/c1-73(2,3)58-26-13-7-20-50(58)48-34-38-64-60(44-48)75-61-45-49(51-21-8-14-27-59(51)74(4,5)6)35-39-65(61)77(63-29-16-10-23-53(63)47-37-41-71-57(43-47)55-25-12-18-33-69(55)79-71)67-31-19-30-66(72(67)75)76(64)62-28-15-9-22-52(62)46-36-40-70-56(42-46)54-24-11-17-32-68(54)78-70/h7-45H,1-6H3.

What are the key properties of 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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?

4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 1017.09 g/mol, XLogP of 18.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(2-tert-butylphenyl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 177115236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).