9-butyl-3-ethynyl-6-ethynylcarbazole

C20H16N+ — CID 101492657

IUPAC9-butyl-3-ethynyl-6-ethynylcarbazole
SMILES[C+]#Cc1ccc2c(c1)c1cc(C#C)ccc1n2CCCC
InChIInChI=1S/C20H16N/c1-4-7-12-21-19-10-8-15(5-2)13-17(19)18-14-16(6-3)9-11-20(18)21/h2,8-11,13-14H,4,7,12H2,1H3/q+1
InChIKeyNJRYVVQQRVPVHA-UHFFFAOYSA-N
MW270.36 g/mol
LogP4.51
Rot. Bonds3

About 9-butyl-3-ethynyl-6-ethynylcarbazole

9-butyl-3-ethynyl-6-ethynylcarbazole (PubChem CID 101492657) has the molecular formula C20H16N+ and a molecular weight of 270.36 g/mol. Its IUPAC name is 9-butyl-3-ethynyl-6-ethynylcarbazole.

Molecular Properties

Compound Name9-butyl-3-ethynyl-6-ethynylcarbazole
PubChem CID101492657
Molecular FormulaC20H16N+
Molecular Weight270.36 g/mol
Exact Mass270.13
IUPAC Name9-butyl-3-ethynyl-6-ethynylcarbazole
SMILES[C+]#Cc1ccc2c(c1)c1cc(C#C)ccc1n2CCCC
InChIInChI=1S/C20H16N/c1-4-7-12-21-19-10-8-15(5-2)13-17(19)18-14-16(6-3)9-11-20(18)21/h2,8-11,13-14H,4,7,12H2,1H3/q+1
InChIKeyNJRYVVQQRVPVHA-UHFFFAOYSA-N
XLogP4.51
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-3-ethynyl-6-ethynylcarbazole?
The IUPAC name of 9-butyl-3-ethynyl-6-ethynylcarbazole (CID 101492657) is 9-butyl-3-ethynyl-6-ethynylcarbazole.
What is the SMILES notation for 9-butyl-3-ethynyl-6-ethynylcarbazole?
The canonical SMILES for 9-butyl-3-ethynyl-6-ethynylcarbazole is [C+]#Cc1ccc2c(c1)c1cc(C#C)ccc1n2CCCC.
What is the InChIKey of 9-butyl-3-ethynyl-6-ethynylcarbazole?
The InChIKey is NJRYVVQQRVPVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N/c1-4-7-12-21-19-10-8-15(5-2)13-17(19)18-14-16(6-3)9-11-20(18)21/h2,8-11,13-14H,4,7,12H2,1H3/q+1.
What are the key properties of 9-butyl-3-ethynyl-6-ethynylcarbazole?
9-butyl-3-ethynyl-6-ethynylcarbazole has a molecular weight of 270.36 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3-ethynyl-6-ethynylcarbazole is sourced from PubChem (CID 101492657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).