5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine

About 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine

5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine (PubChem CID 144879199) has the molecular formula C56H40BN3O2 and a molecular weight of 797.77 g/mol. Its IUPAC name is 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine.

Molecular Properties

Compound Name	5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine
PubChem CID	144879199
Molecular Formula	C56H40BN3O2
Molecular Weight	797.77 g/mol
Exact Mass	797.32
IUPAC Name	5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine
SMILES	Cc1ccc(N(c2ccc3c(c2)Oc2c(C)ccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)c2ccc3oc4ccccc4c3c2)cc1
InChI	InChI=1S/C56H40BN3O2/c1-37-22-25-42(26-23-37)59(43-29-33-53-47(34-43)46-20-12-13-21-52(46)61-53)45-28-31-49-54(36-45)62-56-38(2)24-32-50-55(56)57(49)48-30-27-44(35-51(48)60(50)41-18-10-5-11-19-41)58(39-14-6-3-7-15-39)40-16-8-4-9-17-40/h3-36H,1-2H3
InChIKey	VPQJDJHYPCENGV-UHFFFAOYSA-N
XLogP	13.55
TPSA	32.09 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.77
LogP ≤ 5	13.55
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 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The IUPAC name of 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine (CID 144879199) is 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine.

What is the SMILES notation for 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The canonical SMILES for 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine is Cc1ccc(N(c2ccc3c(c2)Oc2c(C)ccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)c2ccc3oc4ccccc4c3c2)cc1.

What is the InChIKey of 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The InChIKey is VPQJDJHYPCENGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40BN3O2/c1-37-22-25-42(26-23-37)59(43-29-33-53-47(34-43)46-20-12-13-21-52(46)61-53)45-28-31-49-54(36-45)62-56-38(2)24-32-50-55(56)57(49)48-30-27-44(35-51(48)60(50)41-18-10-5-11-19-41)58(39-14-6-3-7-15-39)40-16-8-4-9-17-40/h3-36H,1-2H3.

What are the key properties of 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine has a molecular weight of 797.77 g/mol, XLogP of 13.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-dibenzofuran-2-yl-10-methyl-5-N-(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine is sourced from PubChem (CID 144879199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).