N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine

About N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine

N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine (PubChem CID 167359705) has the molecular formula C56H48BN3O and a molecular weight of 789.83 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine.

Molecular Properties

Compound Name	N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine
PubChem CID	167359705
Molecular Formula	C56H48BN3O
Molecular Weight	789.83 g/mol
Exact Mass	789.39
IUPAC Name	N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine
SMILES	Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6c5oc5ccccc56)cc2c43)cc1
InChI	InChI=1S/C56H48BN3O/c1-35-15-23-41(24-16-35)59-48-29-19-37(3)31-46(48)57-47-32-38(4)20-30-49(47)60(42-25-17-36(2)18-26-42)52-34-43(33-51(59)54(52)57)58(40-27-21-39(22-28-40)56(5,6)7)50-13-10-12-45-44-11-8-9-14-53(44)61-55(45)50/h8-34H,1-7H3
InChIKey	SSMWPIKODWYLKB-UHFFFAOYSA-N
XLogP	13.67
TPSA	22.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.83
LogP ≤ 5	13.67
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 N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine (CID 167359705) is N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine is Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6c5oc5ccccc56)cc2c43)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine?

The InChIKey is SSMWPIKODWYLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48BN3O/c1-35-15-23-41(24-16-35)59-48-29-19-37(3)31-46(48)57-47-32-38(4)20-30-49(47)60(42-25-17-36(2)18-26-42)52-34-43(33-51(59)54(52)57)58(40-27-21-39(22-28-40)56(5,6)7)50-13-10-12-45-44-11-8-9-14-53(44)61-55(45)50/h8-34H,1-7H3.

What are the key properties of N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine?

N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine has a molecular weight of 789.83 g/mol, XLogP of 13.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-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-nonaen-11-amine is sourced from PubChem (CID 167359705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).