20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

C32H20B2O3 — CID 148593720

IUPAC20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
SMILESCc1c2c(cc3c1Oc1cccc4c1B3c1ccccc1O4)B1c3ccccc3Oc3cccc(c31)C2
InChIInChI=1S/C32H20B2O3/c1-18-20-16-19-8-6-13-27-30(19)33(21-9-2-4-11-25(21)35-27)23(20)17-24-32(18)37-29-15-7-14-28-31(29)34(24)22-10-3-5-12-26(22)36-28/h2-15,17H,16H2,1H3
InChIKeyNBDPMQXILDHMCO-UHFFFAOYSA-N
MW474.13 g/mol
LogP3.25
Rot. Bonds

About 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 148593720) has the molecular formula C32H20B2O3 and a molecular weight of 474.13 g/mol. Its IUPAC name is 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

Compound Name20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
PubChem CID148593720
Molecular FormulaC32H20B2O3
Molecular Weight474.13 g/mol
Exact Mass474.16
IUPAC Name20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
SMILESCc1c2c(cc3c1Oc1cccc4c1B3c1ccccc1O4)B1c3ccccc3Oc3cccc(c31)C2
InChIInChI=1S/C32H20B2O3/c1-18-20-16-19-8-6-13-27-30(19)33(21-9-2-4-11-25(21)35-27)23(20)17-24-32(18)37-29-15-7-14-28-31(29)34(24)22-10-3-5-12-26(22)36-28/h2-15,17H,16H2,1H3
InChIKeyNBDPMQXILDHMCO-UHFFFAOYSA-N
XLogP3.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.13
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene with MolForge

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Related Compounds

12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
4,10,20,26,36,42-hexaoxa-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 123214081
6,11-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174071869
11-tert-butyl-6-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174063264
30-methyl-23,28,32,37-tetraoxa-1,11-diaza-4,8-diborapentadecacyclo[36.10.1.111,18.02,36.03,33.04,47.05,31.07,29.08,13.09,27.010,24.012,17.042,49.043,48.022,50]pentaconta-2(36),3(33),5(31),6,9(27),10(24),12,14,16,18(50),19,21,25,29,34,38,40,42(49),43,45,47-henicosaene
CID 155650160
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene
CID 159581069
15,21,34,40-tetraoxa-1,8-diboradodecacyclo[33.11.1.18,16.02,33.04,31.05,24.07,22.09,14.025,30.039,47.041,46.020,48]octatetraconta-2,4(31),5(24),6,9,11,13,16(48),17,19,22,25,27,29,32,35,37,39(47),41,43,45-henicosaene
CID 163600855
1,3-diphenoxybenzene;5-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159963957
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-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-nonaene
CID 153293300
N,N-bis(2,6-dimethylphenyl)-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-amine
CID 156666846

Frequently Asked Questions

What is the IUPAC name of 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?
The IUPAC name of 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (CID 148593720) is 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.
What is the SMILES notation for 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?
The canonical SMILES for 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is Cc1c2c(cc3c1Oc1cccc4c1B3c1ccccc1O4)B1c3ccccc3Oc3cccc(c31)C2.
What is the InChIKey of 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?
The InChIKey is NBDPMQXILDHMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20B2O3/c1-18-20-16-19-8-6-13-27-30(19)33(21-9-2-4-11-25(21)35-27)23(20)17-24-32(18)37-29-15-7-14-28-31(29)34(24)22-10-3-5-12-26(22)36-28/h2-15,17H,16H2,1H3.
What are the key properties of 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?
20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 474.13 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 148593720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).