14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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

14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 149342590) has the molecular formula C52H36BN5 and a molecular weight of 741.71 g/mol. Its IUPAC name is 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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	14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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	149342590
Molecular Formula	C52H36BN5
Molecular Weight	741.71 g/mol
Exact Mass	741.31
IUPAC Name	14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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	c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccccc2N4c2cc(-c3cccnc3)cc(-c3cccnc3)c2)cc1
InChI	InChI=1S/C52H36BN5/c1-4-17-41(18-5-1)56(42-19-6-2-7-20-42)44-27-28-47-51(34-44)57(43-21-8-3-9-22-43)49-25-12-26-50-52(49)53(47)46-23-10-11-24-48(46)58(50)45-32-39(37-15-13-29-54-35-37)31-40(33-45)38-16-14-30-55-36-38/h1-36H
InChIKey	YELSPVZVJBTCQW-UHFFFAOYSA-N
XLogP	11.36
TPSA	35.50 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.71
LogP ≤ 5	11.36
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 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 149342590) is 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccccc2N4c2cc(-c3cccnc3)cc(-c3cccnc3)c2)cc1.

What is the InChIKey of 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 YELSPVZVJBTCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36BN5/c1-4-17-41(18-5-1)56(42-19-6-2-7-20-42)44-27-28-47-51(34-44)57(43-21-8-3-9-22-43)49-25-12-26-50-52(49)53(47)46-23-10-11-24-48(46)58(50)45-32-39(37-15-13-29-54-35-37)31-40(33-45)38-16-14-30-55-36-38/h1-36H.

What are the key properties of 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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?

14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 741.71 g/mol, XLogP of 11.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3,5-dipyridin-3-ylphenyl)-N,N,8-triphenyl-8,14-diaza-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 149342590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).