1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole

C34H27BN4O2 — CID 162274933

IUPAC1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole
SMILESCN1CN(c2ccc3c(c2)B2c4cc(N5CN(C)c6ccccc65)ccc4Oc4cccc(c42)O3)c2ccccc21
InChIInChI=1S/C34H27BN4O2/c1-36-20-38(28-10-5-3-8-26(28)36)22-14-16-30-24(18-22)35-25-19-23(39-21-37(2)27-9-4-6-11-29(27)39)15-17-31(25)41-33-13-7-12-32(40-30)34(33)35/h3-19H,20-21H2,1-2H3
InChIKeyXGAUHSUNNLEFIF-UHFFFAOYSA-N
MW534.43 g/mol
LogP5.51
Rot. Bonds2

About 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole

1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole (PubChem CID 162274933) has the molecular formula C34H27BN4O2 and a molecular weight of 534.43 g/mol. Its IUPAC name is 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole.

Molecular Properties

Compound Name1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole
PubChem CID162274933
Molecular FormulaC34H27BN4O2
Molecular Weight534.43 g/mol
Exact Mass534.22
IUPAC Name1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole
SMILESCN1CN(c2ccc3c(c2)B2c4cc(N5CN(C)c6ccccc65)ccc4Oc4cccc(c42)O3)c2ccccc21
InChIInChI=1S/C34H27BN4O2/c1-36-20-38(28-10-5-3-8-26(28)36)22-14-16-30-24(18-22)35-25-19-23(39-21-37(2)27-9-4-6-11-29(27)39)15-17-31(25)41-33-13-7-12-32(40-30)34(33)35/h3-19H,20-21H2,1-2H3
InChIKeyXGAUHSUNNLEFIF-UHFFFAOYSA-N
XLogP5.51
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole with MolForge

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Related Compounds

1-[18-(4-tert-butyl-2-pyridinyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-3-phenyl-2H-benzimidazole
CID 158512468
1-methyl-3-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-2H-benzimidazole;osmium
CID 157121404
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
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
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438
5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine
CID 140728552
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
11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
CID 160722890
[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane
CID 58978612
4,14-diphenyl-8-oxa-14-aza-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 123449236
12,28,38-triphenyl-18,22,32-trioxa-12,28,38-triaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 169037856
12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene
CID 166007016

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole?
The IUPAC name of 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole (CID 162274933) is 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole.
What is the SMILES notation for 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole?
The canonical SMILES for 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole is CN1CN(c2ccc3c(c2)B2c4cc(N5CN(C)c6ccccc65)ccc4Oc4cccc(c42)O3)c2ccccc21.
What is the InChIKey of 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole?
The InChIKey is XGAUHSUNNLEFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BN4O2/c1-36-20-38(28-10-5-3-8-26(28)36)22-14-16-30-24(18-22)35-25-19-23(39-21-37(2)27-9-4-6-11-29(27)39)15-17-31(25)41-33-13-7-12-32(40-30)34(33)35/h3-19H,20-21H2,1-2H3.
What are the key properties of 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole?
1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole has a molecular weight of 534.43 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[18-(3-methyl-2H-benzimidazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-2H-benzimidazole is sourced from PubChem (CID 162274933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).