5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C51H38BN3 — CID 153293332

IUPAC5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILES[2H]c1cc(-c2cccc(-c3cc4c5c(c3)N(C)c3cccc6c3B5c3c(cccc3N4C)N6C)c2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C51H38BN3/c1-53-43-22-12-24-45-49(43)52-50-44(53)23-13-25-46(50)55(3)48-32-42(31-47(51(48)52)54(45)2)38-21-11-19-36(27-38)35-18-10-20-37(26-35)41-29-39(33-14-6-4-7-15-33)28-40(30-41)34-16-8-5-9-17-34/h4-32H,1-3H3/i10D
InChIKeyKWDBAPAVUBYVOU-MMIHMFRQSA-N
MW704.70 g/mol
LogP10.78
Rot. Bonds5

About 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 153293332) has the molecular formula C51H38BN3 and a molecular weight of 704.70 g/mol. Its IUPAC name is 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID153293332
Molecular FormulaC51H38BN3
Molecular Weight704.70 g/mol
Exact Mass704.32
IUPAC Name5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILES[2H]c1cc(-c2cccc(-c3cc4c5c(c3)N(C)c3cccc6c3B5c3c(cccc3N4C)N6C)c2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C51H38BN3/c1-53-43-22-12-24-45-49(43)52-50-44(53)23-13-25-46(50)55(3)48-32-42(31-47(51(48)52)54(45)2)38-21-11-19-36(27-38)35-18-10-20-37(26-35)41-29-39(33-14-6-4-7-15-33)28-40(30-41)34-16-8-5-9-17-34/h4-32H,1-3H3/i10D
InChIKeyKWDBAPAVUBYVOU-MMIHMFRQSA-N
XLogP10.78
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.70
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293338
5,10-dimethyl-2-phenylphenazine
CID 22055373
5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849110
8,14-diphenyl-11-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123824531
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
bis(1,3-diphenylbenzene);ethane
CID 144938975
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123616085
5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849562
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 153293332) is 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is [2H]c1cc(-c2cccc(-c3cc4c5c(c3)N(C)c3cccc6c3B5c3c(cccc3N4C)N6C)c2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.
What is the InChIKey of 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is KWDBAPAVUBYVOU-MMIHMFRQSA-N. The full InChI is InChI=1S/C51H38BN3/c1-53-43-22-12-24-45-49(43)52-50-44(53)23-13-25-46(50)55(3)48-32-42(31-47(51(48)52)54(45)2)38-21-11-19-36(27-38)35-18-10-20-37(26-35)41-29-39(33-14-6-4-7-15-33)28-40(30-41)34-16-8-5-9-17-34/h4-32H,1-3H3/i10D.
What are the key properties of 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 704.70 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-deuterio-5-(3,5-diphenylphenyl)phenyl]phenyl]-8,14,22-trimethyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 153293332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).