N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

About N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (PubChem CID 161321824) has the molecular formula C61H51BN4O and a molecular weight of 866.92 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

Molecular Properties

Compound Name	N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
PubChem CID	161321824
Molecular Formula	C61H51BN4O
Molecular Weight	866.92 g/mol
Exact Mass	866.42
IUPAC Name	N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
SMILES	CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cncc4c2B3c2ccccc2N4c2ccccc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
InChI	InChI=1S/C61H51BN4O/c1-60(2,3)41-28-31-44(32-29-41)64(51-35-30-42(61(4,5)6)36-48(51)40-18-9-7-10-19-40)45-33-34-50-54(37-45)66(53-26-17-23-47-46-22-13-16-27-57(46)67-59(47)53)56-39-63-38-55-58(56)62(50)49-24-14-15-25-52(49)65(55)43-20-11-8-12-21-43/h7-39H,1-6H3
InChIKey	XNXBYVNYUQPWEH-UHFFFAOYSA-N
XLogP	14.80
TPSA	35.75 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.92
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (CID 161321824) is N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cncc4c2B3c2ccccc2N4c2ccccc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The InChIKey is XNXBYVNYUQPWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN4O/c1-60(2,3)41-28-31-44(32-29-41)64(51-35-30-42(61(4,5)6)36-48(51)40-18-9-7-10-19-40)45-33-34-50-54(37-45)66(53-26-17-23-47-46-22-13-16-27-57(46)67-59(47)53)56-39-63-38-55-58(56)62(50)49-24-14-15-25-52(49)65(55)43-20-11-8-12-21-43/h7-39H,1-6H3.

What are the key properties of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine has a molecular weight of 866.92 g/mol, XLogP of 14.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8-dibenzofuran-4-yl-14-phenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is sourced from PubChem (CID 161321824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).