4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid

C27H29NO2 — CID 122229656

IUPAC4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H29NO2/c1-26(2,3)18-9-13-23-21(15-18)22-16-19(27(4,5)6)10-14-24(22)28(23)20-11-7-17(8-12-20)25(29)30/h7-16H,1-6H3,(H,29,30)
InChIKeyIZZFXFMSWLGSBY-UHFFFAOYSA-N
MW399.53 g/mol
LogP7.08
Rot. Bonds2

About 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid

4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid (PubChem CID 122229656) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid
PubChem CID122229656
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H29NO2/c1-26(2,3)18-9-13-23-21(15-18)22-16-19(27(4,5)6)10-14-24(22)28(23)20-11-7-17(8-12-20)25(29)30/h7-16H,1-6H3,(H,29,30)
InChIKeyIZZFXFMSWLGSBY-UHFFFAOYSA-N
XLogP7.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid?
The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid (CID 122229656) is 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid.
What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid?
The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid?
The InChIKey is IZZFXFMSWLGSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-26(2,3)18-9-13-23-21(15-18)22-16-19(27(4,5)6)10-14-24(22)28(23)20-11-7-17(8-12-20)25(29)30/h7-16H,1-6H3,(H,29,30).
What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid?
4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid has a molecular weight of 399.53 g/mol, XLogP of 7.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-ditert-butylcarbazol-9-yl)benzoic acid is sourced from PubChem (CID 122229656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).