(4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane

C42H36B3N3O3 — CID 101411938

IUPAC(4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane
SMILESc1ccc([C@H]2OB3N(B4O[C@H](c5ccccc5)[C@H](c5ccccc5)N4B4O[C@H](c5ccccc5)[C@H](c5ccccc5)N34)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C42H36B3N3O3/c1-7-19-31(20-8-1)37-40(34-25-13-4-14-26-34)49-43-46(37)44-48(38(32-21-9-2-10-22-32)41(50-44)35-27-15-5-16-28-35)45-47(43)39(33-23-11-3-12-24-33)42(51-45)36-29-17-6-18-30-36/h1-30,37-42H/t37-,38-,39-,40+,41+,42+/m0/s1
InChIKeyTZMSYKBDQJIIDG-CRJHUGKGSA-N
MW663.20 g/mol
LogP8.40
Rot. Bonds6

About (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane

(4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane (PubChem CID 101411938) has the molecular formula C42H36B3N3O3 and a molecular weight of 663.20 g/mol. Its IUPAC name is (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane.

Molecular Properties

Compound Name(4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane
PubChem CID101411938
Molecular FormulaC42H36B3N3O3
Molecular Weight663.20 g/mol
Exact Mass663.30
IUPAC Name(4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane
SMILESc1ccc([C@H]2OB3N(B4O[C@H](c5ccccc5)[C@H](c5ccccc5)N4B4O[C@H](c5ccccc5)[C@H](c5ccccc5)N34)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C42H36B3N3O3/c1-7-19-31(20-8-1)37-40(34-25-13-4-14-26-34)49-43-46(37)44-48(38(32-21-9-2-10-22-32)41(50-44)35-27-15-5-16-28-35)45-47(43)39(33-23-11-3-12-24-33)42(51-45)36-29-17-6-18-30-36/h1-30,37-42H/t37-,38-,39-,40+,41+,42+/m0/s1
InChIKeyTZMSYKBDQJIIDG-CRJHUGKGSA-N
XLogP8.40
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.20
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane?
The IUPAC name of (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane (CID 101411938) is (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane.
What is the SMILES notation for (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane?
The canonical SMILES for (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane is c1ccc([C@H]2OB3N(B4O[C@H](c5ccccc5)[C@H](c5ccccc5)N4B4O[C@H](c5ccccc5)[C@H](c5ccccc5)N34)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane?
The InChIKey is TZMSYKBDQJIIDG-CRJHUGKGSA-N. The full InChI is InChI=1S/C42H36B3N3O3/c1-7-19-31(20-8-1)37-40(34-25-13-4-14-26-34)49-43-46(37)44-48(38(32-21-9-2-10-22-32)41(50-44)35-27-15-5-16-28-35)45-47(43)39(33-23-11-3-12-24-33)42(51-45)36-29-17-6-18-30-36/h1-30,37-42H/t37-,38-,39-,40+,41+,42+/m0/s1.
What are the key properties of (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane?
(4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane has a molecular weight of 663.20 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,9R,10S,14R,15S)-4,5,9,10,14,15-hexakis-phenyl-3,8,13-trioxa-1,6,11-triaza-2,7,12-triboratetracyclo[10.3.0.02,6.07,11]pentadecane is sourced from PubChem (CID 101411938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).