4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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

4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 170723889) has the molecular formula C63H51BN2O2 and a molecular weight of 878.93 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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	4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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	170723889
Molecular Formula	C63H51BN2O2
Molecular Weight	878.93 g/mol
Exact Mass	878.40
IUPAC Name	4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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(c1cccc(-c4ccc5c(c4)oc4ccccc45)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc(-c2ccc3c(c2)oc2ccccc23)c1
InChI	InChI=1S/C63H51BN2O2/c1-38-30-55-61-56(31-38)66(46-17-13-15-40(33-46)42-23-27-50-48-19-9-11-21-58(48)68-60(50)35-42)54-29-25-44(63(5,6)7)37-52(54)64(61)51-36-43(62(2,3)4)24-28-53(51)65(55)45-16-12-14-39(32-45)41-22-26-49-47-18-8-10-20-57(47)67-59(49)34-41/h8-37H,1-7H3
InChIKey	CPRFCWGPMWMEIA-UHFFFAOYSA-N
XLogP	15.81
TPSA	32.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.93
LogP ≤ 5	15.81
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-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 170723889) is 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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(c1cccc(-c4ccc5c(c4)oc4ccccc45)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc(-c2ccc3c(c2)oc2ccccc23)c1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 CPRFCWGPMWMEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BN2O2/c1-38-30-55-61-56(31-38)66(46-17-13-15-40(33-46)42-23-27-50-48-19-9-11-21-58(48)68-60(50)35-42)54-29-25-44(63(5,6)7)37-52(54)64(61)51-36-43(62(2,3)4)24-28-53(51)65(55)45-16-12-14-39(32-45)41-22-26-49-47-18-8-10-20-57(47)67-59(49)34-41/h8-37H,1-7H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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?

4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 878.93 g/mol, XLogP of 15.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 170723889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).