5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole

C37H32N4O3S — CID 129014001

IUPAC5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
SMILESCCCCOCc1ccc2c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc3n(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C37H32N4O3S/c1-3-4-21-44-24-26-15-19-29-30-23-27(16-20-32(30)41(36(29)22-26)45(42,43)28-17-13-25(2)14-18-28)39-34-11-7-8-12-35(34)40-33-10-6-5-9-31(33)38-37(39)40/h5-20,22-23H,3-4,21,24H2,1-2H3
InChIKeyFSFXMYAPQDJANW-UHFFFAOYSA-N
MW612.75 g/mol
LogP8.40
Rot. Bonds8

About 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole

5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 129014001) has the molecular formula C37H32N4O3S and a molecular weight of 612.75 g/mol. Its IUPAC name is 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
PubChem CID129014001
Molecular FormulaC37H32N4O3S
Molecular Weight612.75 g/mol
Exact Mass612.22
IUPAC Name5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
SMILESCCCCOCc1ccc2c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc3n(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C37H32N4O3S/c1-3-4-21-44-24-26-15-19-29-30-23-27(16-20-32(30)41(36(29)22-26)45(42,43)28-17-13-25(2)14-18-28)39-34-11-7-8-12-35(34)40-33-10-6-5-9-31(33)38-37(39)40/h5-20,22-23H,3-4,21,24H2,1-2H3
InChIKeyFSFXMYAPQDJANW-UHFFFAOYSA-N
XLogP8.40
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole (CID 129014001) is 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole is CCCCOCc1ccc2c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc3n(S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is FSFXMYAPQDJANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O3S/c1-3-4-21-44-24-26-15-19-29-30-23-27(16-20-32(30)41(36(29)22-26)45(42,43)28-17-13-25(2)14-18-28)39-34-11-7-8-12-35(34)40-33-10-6-5-9-31(33)38-37(39)40/h5-20,22-23H,3-4,21,24H2,1-2H3.
What are the key properties of 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?
5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 612.75 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(butoxymethyl)-9-(4-methylphenyl)sulfonylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 129014001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).