5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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 144879148) has the molecular formula C58H44BN3O2 and a molecular weight of 825.82 g/mol. Its IUPAC name is 5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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	144879148
Molecular Formula	C58H44BN3O2
Molecular Weight	825.82 g/mol
Exact Mass	825.35
IUPAC Name	5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4ccc(N(c5ccccc5)c5ccc6c(c5)Oc5ccccc5C6(C)C)cc4Oc4cccc2c43)cc1
InChI	InChI=1S/C58H44BN3O2/c1-39-26-28-43(29-27-39)62-51-23-15-25-54-57(51)59(49-34-31-44(36-52(49)62)60(40-16-7-4-8-17-40)41-18-9-5-10-19-41)50-35-32-46(38-56(50)64-54)61(42-20-11-6-12-21-42)45-30-33-48-55(37-45)63-53-24-14-13-22-47(53)58(48,2)3/h4-38H,1-3H3
InChIKey	KOHWHPPSBNERST-UHFFFAOYSA-N
XLogP	13.77
TPSA	28.18 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.82
LogP ≤ 5	13.77
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-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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 144879148) is 5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4ccc(N(c5ccccc5)c5ccc6c(c5)Oc5ccccc5C6(C)C)cc4Oc4cccc2c43)cc1.

What is the InChIKey of 5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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 KOHWHPPSBNERST-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44BN3O2/c1-39-26-28-43(29-27-39)62-51-23-15-25-54-57(51)59(49-34-31-44(36-52(49)62)60(40-16-7-4-8-17-40)41-18-9-5-10-19-41)50-35-32-46(38-56(50)64-54)61(42-20-11-6-12-21-42)45-30-33-48-55(37-45)63-53-24-14-13-22-47(53)58(48,2)3/h4-38H,1-3H3.

What are the key properties of 5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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 825.82 g/mol, XLogP of 13.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-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 144879148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).