4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene

C37H28BN5 — CID 153495305

IUPAC4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
SMILESCn1ccnc1-c1ccc2c(c1)N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3C=CN(c4ccccc4)C3)cc21
InChIInChI=1S/C37H28BN5/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27/h2-24H,25H2,1H3
InChIKeyJDKYUZOWPRUYLN-UHFFFAOYSA-N
MW553.48 g/mol
LogP6.75
Rot. Bonds3

About 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene

4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene (PubChem CID 153495305) has the molecular formula C37H28BN5 and a molecular weight of 553.48 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
PubChem CID153495305
Molecular FormulaC37H28BN5
Molecular Weight553.48 g/mol
Exact Mass553.24
IUPAC Name4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
SMILESCn1ccnc1-c1ccc2c(c1)N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3C=CN(c4ccccc4)C3)cc21
InChIInChI=1S/C37H28BN5/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27/h2-24H,25H2,1H3
InChIKeyJDKYUZOWPRUYLN-UHFFFAOYSA-N
XLogP6.75
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene with MolForge

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Related Compounds

2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-oxazole
CID 153495357
4-(3,5-dimethylpyrazol-1-yl)-24-(4-methyl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 153495311
2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-thiazole
CID 153495407
CID 153495304
CID 153495304
11-(4-methyl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 90070039
5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069758
3,5,6-triphenylbenzo[c][1,2]benzazaborinine
CID 140842797
ethane;1-methyl-2-phenylimidazole
CID 142155183
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925
11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 90069681
5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069786
1-methyl-2-[4-[4-(1-methylimidazol-2-yl)phenyl]phenyl]imidazole
CID 132575754

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?
The IUPAC name of 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene (CID 153495305) is 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?
The canonical SMILES for 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene is Cn1ccnc1-c1ccc2c(c1)N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3C=CN(c4ccccc4)C3)cc21.
What is the InChIKey of 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?
The InChIKey is JDKYUZOWPRUYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28BN5/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27/h2-24H,25H2,1H3.
What are the key properties of 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?
4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene has a molecular weight of 553.48 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)-24-(3-phenyl-2H-imidazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene is sourced from PubChem (CID 153495305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).