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

C40H32BN3O2 — CID 158512468

IUPAC1-[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
SMILESCC(C)(C)c1ccnc(-c2ccc3c(c2)B2c4cc(N5CN(c6ccccc6)c6ccccc65)ccc4Oc4cccc(c42)O3)c1
InChIInChI=1S/C40H32BN3O2/c1-40(2,3)27-20-21-42-32(23-27)26-16-18-35-30(22-26)41-31-24-29(17-19-36(31)46-38-15-9-14-37(45-35)39(38)41)44-25-43(28-10-5-4-6-11-28)33-12-7-8-13-34(33)44/h4-24H,25H2,1-3H3
InChIKeyXIPIFIBQVCAYOW-UHFFFAOYSA-N
MW597.53 g/mol
LogP8.02
Rot. Bonds3

About 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

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 (PubChem CID 158512468) has the molecular formula C40H32BN3O2 and a molecular weight of 597.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158512468
Molecular FormulaC40H32BN3O2
Molecular Weight597.53 g/mol
Exact Mass597.26
IUPAC Name1-[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
SMILESCC(C)(C)c1ccnc(-c2ccc3c(c2)B2c4cc(N5CN(c6ccccc6)c6ccccc65)ccc4Oc4cccc(c42)O3)c1
InChIInChI=1S/C40H32BN3O2/c1-40(2,3)27-20-21-42-32(23-27)26-16-18-35-30(22-26)41-31-24-29(17-19-36(31)46-38-15-9-14-37(45-35)39(38)41)44-25-43(28-10-5-4-6-11-28)33-12-7-8-13-34(33)44/h4-24H,25H2,1-3H3
InChIKeyXIPIFIBQVCAYOW-UHFFFAOYSA-N
XLogP8.02
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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

CID 157359018
CID 157359018
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
4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-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(20),16,18-nonaene
CID 158105180
4-propan-2-yl-2-[18-(4-propan-2-yl-2-pyridinyl)-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]pyridine
CID 156629705
2-(18-phenyl-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)pyridine
CID 144879316
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
18-[4,6-bis[4-tert-butyl-14-(4-methylphenyl)-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(20),16,18-nonaen-18-yl]-1,3,5-triazin-2-yl]-4-tert-butyl-14-(4-methylphenyl)-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(20),16,18-nonaene
CID 164840859
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
3-[18-[4-(3,5-dimethylphenyl)-2-pyridinyl]-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]isoquinoline
CID 156629927
5-tert-butyl-1,3-diphenyl-2H-benzimidazole
CID 155454874
[2-(4,18-ditert-butyl-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-11-yl)-3-triphenylsilylphenyl]-triphenylsilane
CID 170546450
9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
CID 140683050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccnc(-c2ccc3c(c2)B2c4cc(N5CN(c6ccccc6)c6ccccc65)ccc4Oc4cccc(c42)O3)c1.
What is the InChIKey of 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?
The InChIKey is XIPIFIBQVCAYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BN3O2/c1-40(2,3)27-20-21-42-32(23-27)26-16-18-35-30(22-26)41-31-24-29(17-19-36(31)46-38-15-9-14-37(45-35)39(38)41)44-25-43(28-10-5-4-6-11-28)33-12-7-8-13-34(33)44/h4-24H,25H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 597.53 g/mol, XLogP of 8.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158512468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).