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

C35H27BN4 — CID 153495311

About 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

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 (PubChem CID 153495311) has the molecular formula C35H27BN4 and a molecular weight of 514.44 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153495311
• Molecular Formula: C35H27BN4
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.23
• IUPAC Name: 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
• SMILES: Cc1ccnc(-c2ccc3c(c2)N2B(c4ccccc4-3)c3ccccc3-c3ccc(-n4nc(C)cc4C)cc32)c1
• InChI: InChI=1S/C35H27BN4/c1-22-16-17-37-33(18-22)25-12-14-29-27-8-4-6-10-31(27)36-32-11-7-5-9-28(32)30-15-13-26(40-24(3)19-23(2)38-40)21-35(30)39(36)34(29)20-25/h4-21H,1-3H3
• InChIKey: GWMVBLULMLZXKU-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccnc(-c2ccc3c(c2)N2B(c4ccccc4-3)c3ccccc3-c3ccc(-n4nc(C)cc4C)cc32)c1.

What is the InChIKey of 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?

The InChIKey is GWMVBLULMLZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BN4/c1-22-16-17-37-33(18-22)25-12-14-29-27-8-4-6-10-31(27)36-32-11-7-5-9-28(32)30-15-13-26(40-24(3)19-23(2)38-40)21-35(30)39(36)34(29)20-25/h4-21H,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 514.44 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 153495311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).