8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene

C25H16BNO — CID 157358708

IUPAC8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
SMILESCc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4-c4ccccc4N12)O3
InChIInChI=1S/C25H16BNO/c1-15-12-13-21-19(14-15)18-8-5-11-23-25(18)26-24-17(7-4-10-22(24)28-23)16-6-2-3-9-20(16)27(21)26/h2-14H,1H3
InChIKeyAIWYEYFKDGYUNW-UHFFFAOYSA-N
MW357.22 g/mol
LogP5.01
Rot. Bonds

About 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene

8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene (PubChem CID 157358708) has the molecular formula C25H16BNO and a molecular weight of 357.22 g/mol. Its IUPAC name is 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene.

Molecular Properties

Compound Name8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
PubChem CID157358708
Molecular FormulaC25H16BNO
Molecular Weight357.22 g/mol
Exact Mass357.13
IUPAC Name8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
SMILESCc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4-c4ccccc4N12)O3
InChIInChI=1S/C25H16BNO/c1-15-12-13-21-19(14-15)18-8-5-11-23-25(18)26-24-17(7-4-10-22(24)28-23)16-6-2-3-9-20(16)27(21)26/h2-14H,1H3
InChIKeyAIWYEYFKDGYUNW-UHFFFAOYSA-N
XLogP5.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.22
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-16-phenyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
CID 157358709
20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 156761677
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
9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene
CID 156793050
5,23-dimethyl-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;ethane
CID 144588184
8-methyl-27-naphthalen-2-yl-16-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
CID 157075050
3,7-dimethyl-10-(2-phenylphenyl)phenoxazine
CID 59573736
11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-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 169052902
9-(2,7-dimethylfluoren-9-ylidene)xanthene
CID 90710576
10-benzo[b][1,4]benzoxaborinin-10-ylphenoxazine
CID 168759672
27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
CID 161330037
17,27,27-trimethyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014827

Frequently Asked Questions

What is the IUPAC name of 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?
The IUPAC name of 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene (CID 157358708) is 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene.
What is the SMILES notation for 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?
The canonical SMILES for 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene is Cc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4-c4ccccc4N12)O3.
What is the InChIKey of 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?
The InChIKey is AIWYEYFKDGYUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BNO/c1-15-12-13-21-19(14-15)18-8-5-11-23-25(18)26-24-17(7-4-10-22(24)28-23)16-6-2-3-9-20(16)27(21)26/h2-14H,1H3.
What are the key properties of 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?
8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene has a molecular weight of 357.22 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene is sourced from PubChem (CID 157358708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).