2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole

C29H26N4O2 — CID 67683393

IUPAC2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole
SMILESCCC(C)c1nc2ccc(-c3cc4c5c(c3)COc3cc(-c6cnc(C)[nH]6)cc(c3-5)OC4)cc2[nH]1
InChIInChI=1S/C29H26N4O2/c1-4-15(2)29-32-22-6-5-17(9-23(22)33-29)18-7-20-13-34-25-10-19(24-12-30-16(3)31-24)11-26-28(25)27(20)21(8-18)14-35-26/h5-12,15H,4,13-14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeySPLRIDBACSTVFP-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.89
Rot. Bonds4

About 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole

2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole (PubChem CID 67683393) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole
PubChem CID67683393
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole
SMILESCCC(C)c1nc2ccc(-c3cc4c5c(c3)COc3cc(-c6cnc(C)[nH]6)cc(c3-5)OC4)cc2[nH]1
InChIInChI=1S/C29H26N4O2/c1-4-15(2)29-32-22-6-5-17(9-23(22)33-29)18-7-20-13-34-25-10-19(24-12-30-16(3)31-24)11-26-28(25)27(20)21(8-18)14-35-26/h5-12,15H,4,13-14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeySPLRIDBACSTVFP-UHFFFAOYSA-N
XLogP6.89
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole?
The IUPAC name of 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole (CID 67683393) is 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole.
What is the SMILES notation for 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole?
The canonical SMILES for 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole is CCC(C)c1nc2ccc(-c3cc4c5c(c3)COc3cc(-c6cnc(C)[nH]6)cc(c3-5)OC4)cc2[nH]1.
What is the InChIKey of 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole?
The InChIKey is SPLRIDBACSTVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-4-15(2)29-32-22-6-5-17(9-23(22)33-29)18-7-20-13-34-25-10-19(24-12-30-16(3)31-24)11-26-28(25)27(20)21(8-18)14-35-26/h5-12,15H,4,13-14H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole?
2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole has a molecular weight of 462.55 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-[13-(2-methyl-1H-imidazol-5-yl)-2,10-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-benzimidazole is sourced from PubChem (CID 67683393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).