[3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane

C41H42BN5 — CID 153446652

IUPAC[3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
SMILESCC1=NN(c2cccc(B(c3cccc(-c4nc([C@@H]5C=CC=CC5)c(C)n4C)c3)c3c(C)cc(C)cc3C)c2)CN1c1ccccc1
InChIInChI=1S/C41H42BN5/c1-28-23-29(2)39(30(3)24-28)42(36-19-14-22-38(26-36)47-27-46(32(5)44-47)37-20-11-8-12-21-37)35-18-13-17-34(25-35)41-43-40(31(4)45(41)6)33-15-9-7-10-16-33/h7-15,17-26,33H,16,27H2,1-6H3/t33-/m1/s1
InChIKeyPRDMEWIQNKERFP-MGBGTMOVSA-N
MW615.63 g/mol
LogP7.05
Rot. Bonds7

About [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane

[3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane (PubChem CID 153446652) has the molecular formula C41H42BN5 and a molecular weight of 615.63 g/mol. Its IUPAC name is [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
PubChem CID153446652
Molecular FormulaC41H42BN5
Molecular Weight615.63 g/mol
Exact Mass615.35
IUPAC Name[3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
SMILESCC1=NN(c2cccc(B(c3cccc(-c4nc([C@@H]5C=CC=CC5)c(C)n4C)c3)c3c(C)cc(C)cc3C)c2)CN1c1ccccc1
InChIInChI=1S/C41H42BN5/c1-28-23-29(2)39(30(3)24-28)42(36-19-14-22-38(26-36)47-27-46(32(5)44-47)37-20-11-8-12-21-37)35-18-13-17-34(25-35)41-43-40(31(4)45(41)6)33-15-9-7-10-16-33/h7-15,17-26,33H,16,27H2,1-6H3/t33-/m1/s1
InChIKeyPRDMEWIQNKERFP-MGBGTMOVSA-N
XLogP7.05
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane with MolForge

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Related Compounds

CID 153446651
CID 153446651
[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
CID 176637570
CID 153446649
CID 153446649
[3-(1-phenylimidazol-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712995
CID 162094965
CID 162094965
[3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
CID 153446679
[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712954
CID 162085157
CID 162085157
3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
CID 149086143
CID 153446732
CID 153446732
2-[3-[3-(1,4-dimethyl-5-phenylimidazol-2-yl)phenoxy]phenyl]-4-methyl-5-phenyl-3H-1,2,4-triazole
CID 176637550
2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
CID 155064850

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane (CID 153446652) is [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane is CC1=NN(c2cccc(B(c3cccc(-c4nc([C@@H]5C=CC=CC5)c(C)n4C)c3)c3c(C)cc(C)cc3C)c2)CN1c1ccccc1.
What is the InChIKey of [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The InChIKey is PRDMEWIQNKERFP-MGBGTMOVSA-N. The full InChI is InChI=1S/C41H42BN5/c1-28-23-29(2)39(30(3)24-28)42(36-19-14-22-38(26-36)47-27-46(32(5)44-47)37-20-11-8-12-21-37)35-18-13-17-34(25-35)41-43-40(31(4)45(41)6)33-15-9-7-10-16-33/h7-15,17-26,33H,16,27H2,1-6H3/t33-/m1/s1.
What are the key properties of [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
[3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane has a molecular weight of 615.63 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 153446652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).