3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol

C31H39N3O2 — CID 135437706

IUPAC3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESCCCCCCCn1c(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)nc2ccccc21
InChIInChI=1S/C31H39N3O2/c1-5-6-7-8-13-18-34-25-16-11-10-15-24(25)33-30(34)32-20-22-28-21-14-9-12-17-26(21)36-27(28)19-23(29(22)35)31(2,3)4/h10-11,15-16,19-20,35H,5-9,12-14,17-18H2,1-4H3/b32-20+
InChIKeySERIRDGCAPIVKX-UZWMFBFFSA-N
MW485.67 g/mol
LogP8.39
Rot. Bonds8

About 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol

3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol (PubChem CID 135437706) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol.

Molecular Properties

Compound Name3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
PubChem CID135437706
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESCCCCCCCn1c(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)nc2ccccc21
InChIInChI=1S/C31H39N3O2/c1-5-6-7-8-13-18-34-25-16-11-10-15-24(25)33-30(34)32-20-22-28-21-14-9-12-17-26(21)36-27(28)19-23(29(22)35)31(2,3)4/h10-11,15-16,19-20,35H,5-9,12-14,17-18H2,1-4H3/b32-20+
InChIKeySERIRDGCAPIVKX-UZWMFBFFSA-N
XLogP8.39
TPSA63.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 135606674
2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
CID 135549648
4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
CID 135641159
2-tert-butyl-1-pentylbenzimidazole
CID 17000368
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-[(E)-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
CID 135822358
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 135685011
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70011887
2-(furan-2-yl)-1-hexylbenzimidazole
CID 17000135

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The IUPAC name of 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol (CID 135437706) is 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol.
What is the SMILES notation for 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The canonical SMILES for 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol is CCCCCCCn1c(/N=C/c2c(O)c(C(C)(C)C)cc3oc4c(c23)CCCC4)nc2ccccc21.
What is the InChIKey of 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The InChIKey is SERIRDGCAPIVKX-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-5-6-7-8-13-18-34-25-16-11-10-15-24(25)33-30(34)32-20-22-28-21-14-9-12-17-26(21)36-27(28)19-23(29(22)35)31(2,3)4/h10-11,15-16,19-20,35H,5-9,12-14,17-18H2,1-4H3/b32-20+.
What are the key properties of 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol has a molecular weight of 485.67 g/mol, XLogP of 8.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol is sourced from PubChem (CID 135437706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).