2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole

C46H41N3OS — CID 176752157

IUPAC2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4nc(C(C)(C)C)sc4cc23)nc2ccc3ccccc3c21
InChIInChI=1S/C46H41N3OS/c1-26(2)34-22-30(28-14-9-8-10-15-28)23-35(27(3)4)41(34)49-42-31-17-12-11-16-29(31)20-21-37(42)47-44(49)33-19-13-18-32-36-24-40-38(25-39(36)50-43(32)33)48-45(51-40)46(5,6)7/h8-27H,1-7H3
InChIKeyWEDHWXRVYBLBBL-UHFFFAOYSA-N
MW683.92 g/mol
LogP13.57
Rot. Bonds5

About 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole

2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (PubChem CID 176752157) has the molecular formula C46H41N3OS and a molecular weight of 683.92 g/mol. Its IUPAC name is 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
PubChem CID176752157
Molecular FormulaC46H41N3OS
Molecular Weight683.92 g/mol
Exact Mass683.30
IUPAC Name2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4nc(C(C)(C)C)sc4cc23)nc2ccc3ccccc3c21
InChIInChI=1S/C46H41N3OS/c1-26(2)34-22-30(28-14-9-8-10-15-28)23-35(27(3)4)41(34)49-42-31-17-12-11-16-29(31)20-21-37(42)47-44(49)33-19-13-18-32-36-24-40-38(25-39(36)50-43(32)33)48-45(51-40)46(5,6)7/h8-27H,1-7H3
InChIKeyWEDHWXRVYBLBBL-UHFFFAOYSA-N
XLogP13.57
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.92
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The IUPAC name of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (CID 176752157) is 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.
What is the SMILES notation for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The canonical SMILES for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4nc(C(C)(C)C)sc4cc23)nc2ccc3ccccc3c21.
What is the InChIKey of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The InChIKey is WEDHWXRVYBLBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N3OS/c1-26(2)34-22-30(28-14-9-8-10-15-28)23-35(27(3)4)41(34)49-42-31-17-12-11-16-29(31)20-21-37(42)47-44(49)33-19-13-18-32-36-24-40-38(25-39(36)50-43(32)33)48-45(51-40)46(5,6)7/h8-27H,1-7H3.
What are the key properties of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole has a molecular weight of 683.92 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 176752157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).