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

C31H20BNO — CID 157358709

IUPAC8-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
SMILESCc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4-c4cc(-c5ccccc5)ccc4N12)O3
InChIInChI=1S/C31H20BNO/c1-19-13-15-26-24(17-19)22-9-5-11-28-30(22)32-31-23(10-6-12-29(31)34-28)25-18-21(14-16-27(25)33(26)32)20-7-3-2-4-8-20/h2-18H,1H3
InChIKeyASBUNESGJPWMTI-UHFFFAOYSA-N
MW433.32 g/mol
LogP6.67
Rot. Bonds1

About 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

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 (PubChem CID 157358709) has the molecular formula C31H20BNO and a molecular weight of 433.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID157358709
Molecular FormulaC31H20BNO
Molecular Weight433.32 g/mol
Exact Mass433.16
IUPAC Name8-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
SMILESCc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4-c4cc(-c5ccccc5)ccc4N12)O3
InChIInChI=1S/C31H20BNO/c1-19-13-15-26-24(17-19)22-9-5-11-28-30(22)32-31-23(10-6-12-29(31)34-28)25-18-21(14-16-27(25)33(26)32)20-7-3-2-4-8-20/h2-18H,1H3
InChIKeyASBUNESGJPWMTI-UHFFFAOYSA-N
XLogP6.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
5,23-diphenyl-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 90069786
6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
CID 142543632
5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene
CID 90069713
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
6,25-dimethyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3(8),4,6,9,11,13,16(40),17,19,22(27),23,25,28,30,32,35(39),36-octadecaene;11-methyl-6-phenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3(8),4,6,9(14),10,12,16,18,20(40),22,24,26,28,30,32,35(39),36-octadecaene;6,11,25-trimethyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3(8),4,6,9(14),10,12,16,18,20(40),22(27),23,25,28,30,32,35(39),36-octadecaene;11,25,30-trimethyl-N,N-diphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3(8),4,6,9(14),10,12,16,18,20(40),22(27),23,25,28(33),29,31,35(39),36-octadecaen-6-amine
CID 157290417
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
10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine
CID 168759701
3,7-dimethyl-10-(2-phenylphenyl)phenoxazine
CID 59573736
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
18,28-diphenyl-34-oxa-1,14-diaza-32-boranonacyclo[19.10.2.16,9.02,7.08,13.014,32.015,20.025,33.026,31]tetratriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21,23,25(33),26(31),27,29-pentadecaene
CID 142543663

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4-c4cc(-c5ccccc5)ccc4N12)O3.
What is the InChIKey of 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?
The InChIKey is ASBUNESGJPWMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BNO/c1-19-13-15-26-24(17-19)22-9-5-11-28-30(22)32-31-23(10-6-12-29(31)34-28)25-18-21(14-16-27(25)33(26)32)20-7-3-2-4-8-20/h2-18H,1H3.
What are the key properties of 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?
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 has a molecular weight of 433.32 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157358709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).