2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole

C48H46N3OS+ — CID 176752109

IUPAC2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
SMILESCc1ccc2c(oc3cc4nc(C(C)(C)C)sc4cc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C48H46N3OS/c1-27(2)35-23-32(30-15-11-10-12-16-30)24-36(28(3)4)43(35)51-44-33-18-14-13-17-31(33)20-22-39(44)50(9)46(51)42-29(5)19-21-34-37-25-41-38(26-40(37)52-45(34)42)49-47(53-41)48(6,7)8/h10-28H,1-9H3/q+1
InChIKeyFHVBHLCSKVZHBN-UHFFFAOYSA-N
MW712.98 g/mol
LogP13.30
Rot. Bonds5

About 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole

2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (PubChem CID 176752109) has the molecular formula C48H46N3OS+ and a molecular weight of 712.98 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
PubChem CID176752109
Molecular FormulaC48H46N3OS+
Molecular Weight712.98 g/mol
Exact Mass712.34
IUPAC Name2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
SMILESCc1ccc2c(oc3cc4nc(C(C)(C)C)sc4cc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C48H46N3OS/c1-27(2)35-23-32(30-15-11-10-12-16-30)24-36(28(3)4)43(35)51-44-33-18-14-13-17-31(33)20-22-39(44)50(9)46(51)42-29(5)19-21-34-37-25-41-38(26-40(37)52-45(34)42)49-47(53-41)48(6,7)8/h10-28H,1-9H3/q+1
InChIKeyFHVBHLCSKVZHBN-UHFFFAOYSA-N
XLogP13.30
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The IUPAC name of 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole (CID 176752109) is 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole.
What is the SMILES notation for 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The canonical SMILES for 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is Cc1ccc2c(oc3cc4nc(C(C)(C)C)sc4cc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C.
What is the InChIKey of 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
The InChIKey is FHVBHLCSKVZHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N3OS/c1-27(2)35-23-32(30-15-11-10-12-16-30)24-36(28(3)4)43(35)51-44-33-18-14-13-17-31(33)20-22-39(44)50(9)46(51)42-29(5)19-21-34-37-25-41-38(26-40(37)52-45(34)42)49-47(53-41)48(6,7)8/h10-28H,1-9H3/q+1.
What are the key properties of 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole?
2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole has a molecular weight of 712.98 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 176752109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).