2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline

C36H36N4 — CID 102173117

IUPAC2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline
SMILESCC(C)(C)c1ccc(-c2nc3c(-c4ccc[nH]4)ccc(-c4ccc[nH]4)c3nc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H36N4/c1-35(2,3)25-15-11-23(12-16-25)31-32(24-13-17-26(18-14-24)36(4,5)6)40-34-28(30-10-8-22-38-30)20-19-27(33(34)39-31)29-9-7-21-37-29/h7-22,37-38H,1-6H3
InChIKeyWQIXDNHDTVIBAL-UHFFFAOYSA-N
MW524.71 g/mol
LogP9.55
Rot. Bonds4

About 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline

2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline (PubChem CID 102173117) has the molecular formula C36H36N4 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline.

Molecular Properties

Compound Name2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline
PubChem CID102173117
Molecular FormulaC36H36N4
Molecular Weight524.71 g/mol
Exact Mass524.29
IUPAC Name2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline
SMILESCC(C)(C)c1ccc(-c2nc3c(-c4ccc[nH]4)ccc(-c4ccc[nH]4)c3nc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H36N4/c1-35(2,3)25-15-11-23(12-16-25)31-32(24-13-17-26(18-14-24)36(4,5)6)40-34-28(30-10-8-22-38-30)20-19-27(33(34)39-31)29-9-7-21-37-29/h7-22,37-38H,1-6H3
InChIKeyWQIXDNHDTVIBAL-UHFFFAOYSA-N
XLogP9.55
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-bis(4-tert-butylphenyl)-3,6-dimethylpyrazine
CID 143714645
2-(4-tert-butyl-1H-pyrrol-2-yl)-6-(1H-pyrrol-2-yl)phenol
CID 142524653
2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole
CID 163645607
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol
CID 140549434
6-methyl-3-(1H-pyrrol-2-yl)pyridine-2-carbaldehyde
CID 141419433
4-(4-tert-butylphenyl)-3-phenyl-1H-pyridazin-6-one
CID 22135515
2-[4-(4-tert-butylphenyl)phenyl]-4,5-diphenyl-1H-imidazole
CID 102124708
1-(4-tert-butylphenyl)-4-[4-[4-[6-(4-tert-butylphenyl)naphthalen-2-yl]naphthalen-1-yl]naphthalen-1-yl]naphthalene
CID 59169238
3,6-ditert-butyl-9-[8-[5-[8-(3,6-ditert-butylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]-2-pyridinyl]-2,3-diphenylquinoxalin-5-yl]carbazole
CID 167005264
2-[2,6-ditert-butyl-5-(1H-pyrrol-2-yl)naphthalen-1-yl]-1H-pyrrole
CID 169050387
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline?
The IUPAC name of 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline (CID 102173117) is 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline.
What is the SMILES notation for 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline?
The canonical SMILES for 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline is CC(C)(C)c1ccc(-c2nc3c(-c4ccc[nH]4)ccc(-c4ccc[nH]4)c3nc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline?
The InChIKey is WQIXDNHDTVIBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4/c1-35(2,3)25-15-11-23(12-16-25)31-32(24-13-17-26(18-14-24)36(4,5)6)40-34-28(30-10-8-22-38-30)20-19-27(33(34)39-31)29-9-7-21-37-29/h7-22,37-38H,1-6H3.
What are the key properties of 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline?
2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline has a molecular weight of 524.71 g/mol, XLogP of 9.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-tert-butylphenyl)-5,8-bis(1H-pyrrol-2-yl)quinoxaline is sourced from PubChem (CID 102173117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).