3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole

C28H29N3 — CID 177383382

IUPAC3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cnc2ccccc2n1
InChIInChI=1S/C28H29N3/c1-27(2,3)18-11-13-24-20(15-18)21-16-19(28(4,5)6)12-14-25(21)31(24)26-17-29-22-9-7-8-10-23(22)30-26/h7-17H,1-6H3
InChIKeyCDBZGXNAPBMBES-UHFFFAOYSA-N
MW407.56 g/mol
LogP7.32
Rot. Bonds1

About 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole

3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole (PubChem CID 177383382) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole
PubChem CID177383382
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cnc2ccccc2n1
InChIInChI=1S/C28H29N3/c1-27(2,3)18-11-13-24-20(15-18)21-16-19(28(4,5)6)12-14-25(21)31(24)26-17-29-22-9-7-8-10-23(22)30-26/h7-17H,1-6H3
InChIKeyCDBZGXNAPBMBES-UHFFFAOYSA-N
XLogP7.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole?
The IUPAC name of 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole (CID 177383382) is 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole?
The canonical SMILES for 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cnc2ccccc2n1.
What is the InChIKey of 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole?
The InChIKey is CDBZGXNAPBMBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3/c1-27(2,3)18-11-13-24-20(15-18)21-16-19(28(4,5)6)12-14-25(21)31(24)26-17-29-22-9-7-8-10-23(22)30-26/h7-17H,1-6H3.
What are the key properties of 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole?
3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole has a molecular weight of 407.56 g/mol, XLogP of 7.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-quinoxalin-2-ylcarbazole is sourced from PubChem (CID 177383382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).