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

C30H21BN2 — CID 90070039

IUPAC11-(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
SMILESCc1ccncc1-c1ccc2c(c1)B1c3ccccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C30H21BN2/c1-20-16-17-32-19-26(20)21-14-15-23-25-10-4-7-13-30(25)33-29-12-6-3-9-24(29)22-8-2-5-11-27(22)31(33)28(23)18-21/h2-19H,1H3
InChIKeyQUPLTOPPEWACOZ-UHFFFAOYSA-N
MW420.32 g/mol
LogP5.96
Rot. Bonds1

About 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

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 (PubChem CID 90070039) has the molecular formula C30H21BN2 and a molecular weight of 420.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID90070039
Molecular FormulaC30H21BN2
Molecular Weight420.32 g/mol
Exact Mass420.18
IUPAC Name11-(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
SMILESCc1ccncc1-c1ccc2c(c1)B1c3ccccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C30H21BN2/c1-20-16-17-32-19-26(20)21-14-15-23-25-10-4-7-13-30(25)33-29-12-6-3-9-24(29)22-8-2-5-11-27(22)31(33)28(23)18-21/h2-19H,1H3
InChIKeyQUPLTOPPEWACOZ-UHFFFAOYSA-N
XLogP5.96
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccncc1-c1ccc2c(c1)B1c3ccccc3-c3ccccc3N1c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is QUPLTOPPEWACOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BN2/c1-20-16-17-32-19-26(20)21-14-15-23-25-10-4-7-13-30(25)33-29-12-6-3-9-24(29)22-8-2-5-11-27(22)31(33)28(23)18-21/h2-19H,1H3.
What are the key properties of 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?
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 has a molecular weight of 420.32 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90070039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).