4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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

4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 167359743) has the molecular formula C55H46BN3O and a molecular weight of 775.81 g/mol. Its IUPAC name is 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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	4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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	167359743
Molecular Formula	C55H46BN3O
Molecular Weight	775.81 g/mol
Exact Mass	775.37
IUPAC Name	4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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(c5ccccc5)c5cccc6c5oc5c(C(C)C)cccc56)cc2c43)cc1
InChI	InChI=1S/C55H46BN3O/c1-34(2)43-14-10-15-44-45-16-11-17-50(55(45)60-54(43)44)57(39-12-8-7-9-13-39)42-32-51-53-52(33-42)59(41-26-20-36(4)21-27-41)49-29-23-38(6)31-47(49)56(53)46-30-37(5)22-28-48(46)58(51)40-24-18-35(3)19-25-40/h7-34H,1-6H3
InChIKey	KJZJKRVMVXQRDV-UHFFFAOYSA-N
XLogP	13.50
TPSA	22.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.81
LogP ≤ 5	13.50
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-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 167359743) is 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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(c5ccccc5)c5cccc6c5oc5c(C(C)C)cccc56)cc2c43)cc1.

What is the InChIKey of 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 KJZJKRVMVXQRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46BN3O/c1-34(2)43-14-10-15-44-45-16-11-17-50(55(45)60-54(43)44)57(39-12-8-7-9-13-39)42-32-51-53-52(33-42)59(41-26-20-36(4)21-27-41)49-29-23-38(6)31-47(49)56(53)46-30-37(5)22-28-48(46)58(51)40-24-18-35(3)19-25-40/h7-34H,1-6H3.

What are the key properties of 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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?

4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 775.81 g/mol, XLogP of 13.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dimethyl-8,14-bis(4-methylphenyl)-N-phenyl-N-(6-propan-2-yldibenzofuran-4-yl)-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 167359743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).