27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene

C25H19BN2 — CID 166589226

IUPAC27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
SMILESCN1B2c3ccccc3-c3ccccc3-c3ccccc3N2c2ccccc21
InChIInChI=1S/C25H19BN2/c1-27-24-16-8-9-17-25(24)28-23-15-7-5-13-21(23)19-11-3-2-10-18(19)20-12-4-6-14-22(20)26(27)28/h2-17H,1H3
InChIKeyBMPDRGBNBOXEGL-UHFFFAOYSA-N
MW358.25 g/mol
LogP5.32
Rot. Bonds

About 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene

27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene (PubChem CID 166589226) has the molecular formula C25H19BN2 and a molecular weight of 358.25 g/mol. Its IUPAC name is 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene.

Molecular Properties

Compound Name27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
PubChem CID166589226
Molecular FormulaC25H19BN2
Molecular Weight358.25 g/mol
Exact Mass358.16
IUPAC Name27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
SMILESCN1B2c3ccccc3-c3ccccc3-c3ccccc3N2c2ccccc21
InChIInChI=1S/C25H19BN2/c1-27-24-16-8-9-17-25(24)28-23-15-7-5-13-21(23)19-11-3-2-10-18(19)20-12-4-6-14-22(20)26(27)28/h2-17H,1H3
InChIKeyBMPDRGBNBOXEGL-UHFFFAOYSA-N
XLogP5.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.25
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene with MolForge

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Related Compounds

1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene
CID 102458944
2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
CID 161478408
19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 157354574
20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene
CID 164757536
19-methyl-21-(1,4,5-trimethylpyridin-1-ium-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
CID 160579543
10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
CID 168759683
2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole
CID 156665744
5-[3,5-bis(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-dodecaen-10-yl)phenyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene
CID 140834979
ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 158880218
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
3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene
CID 177119931
21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
CID 156665662

Frequently Asked Questions

What is the IUPAC name of 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene?
The IUPAC name of 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene (CID 166589226) is 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene.
What is the SMILES notation for 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene?
The canonical SMILES for 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene is CN1B2c3ccccc3-c3ccccc3-c3ccccc3N2c2ccccc21.
What is the InChIKey of 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene?
The InChIKey is BMPDRGBNBOXEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BN2/c1-27-24-16-8-9-17-25(24)28-23-15-7-5-13-21(23)19-11-3-2-10-18(19)20-12-4-6-14-22(20)26(27)28/h2-17H,1H3.
What are the key properties of 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene?
27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene has a molecular weight of 358.25 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene is sourced from PubChem (CID 166589226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).