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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(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
SMILESCc1ccnc(-c2ccc3c(c2)N2B(c4ccccc4-3)c3ccccc3-c3ccc(-n4nc(C)cc4C)cc32)c1
InChIInChI=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
InChIKeyGWMVBLULMLZXKU-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.76
Rot. Bonds2

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 Name4-(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 CID153495311
Molecular FormulaC35H27BN4
Molecular Weight514.44 g/mol
Exact Mass514.23
IUPAC Name4-(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
SMILESCc1ccnc(-c2ccc3c(c2)N2B(c4ccccc4-3)c3ccccc3-c3ccc(-n4nc(C)cc4C)cc32)c1
InChIInChI=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
InChIKeyGWMVBLULMLZXKU-UHFFFAOYSA-N
XLogP6.76
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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