(2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene

C38H56B2N6O2 — CID 139052675

IUPAC(2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene
SMILESCn1cc[n+]2c1[B@-](ON1C(C)(C)CCCC1(C)C)(c1ccccc1)[n+]1ccn(C)c1[B@@-]2(ON1C(C)(C)CCCC1(C)C)c1ccccc1
InChIInChI=1S/C38H56B2N6O2/c1-35(2)23-17-24-36(3,4)45(35)47-39(31-19-13-11-14-20-31)33-41(9)28-30-44(33)40(32-21-15-12-16-22-32,34-42(10)27-29-43(34)39)48-46-37(5,6)25-18-26-38(46,7)8/h11-16,19-22,27-30H,17-18,23-26H2,1-10H3/t39-,40+
InChIKeyZFCRKJATTDUIHH-LQDDJWCHSA-N
MW650.53 g/mol
LogP3.41
Rot. Bonds6

About (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene

(2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene (PubChem CID 139052675) has the molecular formula C38H56B2N6O2 and a molecular weight of 650.53 g/mol. Its IUPAC name is (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene.

Molecular Properties

Compound Name(2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene
PubChem CID139052675
Molecular FormulaC38H56B2N6O2
Molecular Weight650.53 g/mol
Exact Mass650.47
IUPAC Name(2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene
SMILESCn1cc[n+]2c1[B@-](ON1C(C)(C)CCCC1(C)C)(c1ccccc1)[n+]1ccn(C)c1[B@@-]2(ON1C(C)(C)CCCC1(C)C)c1ccccc1
InChIInChI=1S/C38H56B2N6O2/c1-35(2)23-17-24-36(3,4)45(35)47-39(31-19-13-11-14-20-31)33-41(9)28-30-44(33)40(32-21-15-12-16-22-32,34-42(10)27-29-43(34)39)48-46-37(5,6)25-18-26-38(46,7)8/h11-16,19-22,27-30H,17-18,23-26H2,1-10H3/t39-,40+
InChIKeyZFCRKJATTDUIHH-LQDDJWCHSA-N
XLogP3.41
TPSA42.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene with MolForge

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Related Compounds

1,2-dichloroethane;(1R,3R,9R,11R)-7,15,20,25-tetramethyl-1,3,9,11-tetraphenyl-2,10-dioxa-7,15,20,25-tetraza-4,12,17,22-tetrazonia-1,3,9,11-tetraboranuidaheptacyclo[9.5.5.53,9.04,8.012,16.017,21.022,26]hexacosa-4(8),5,12(16),13,17(21),18,22(26),23-octaene
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Frequently Asked Questions

What is the IUPAC name of (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene?
The IUPAC name of (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene (CID 139052675) is (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene.
What is the SMILES notation for (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene?
The canonical SMILES for (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene is Cn1cc[n+]2c1[B@-](ON1C(C)(C)CCCC1(C)C)(c1ccccc1)[n+]1ccn(C)c1[B@@-]2(ON1C(C)(C)CCCC1(C)C)c1ccccc1.
What is the InChIKey of (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene?
The InChIKey is ZFCRKJATTDUIHH-LQDDJWCHSA-N. The full InChI is InChI=1S/C38H56B2N6O2/c1-35(2)23-17-24-36(3,4)45(35)47-39(31-19-13-11-14-20-31)33-41(9)28-30-44(33)40(32-21-15-12-16-22-32,34-42(10)27-29-43(34)39)48-46-37(5,6)25-18-26-38(46,7)8/h11-16,19-22,27-30H,17-18,23-26H2,1-10H3/t39-,40+.
What are the key properties of (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene?
(2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene has a molecular weight of 650.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-4,10-dimethyl-2,8-diphenyl-2,8-bis[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]-4,10-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene is sourced from PubChem (CID 139052675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).