2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline

C48H36N4 — CID 168853176

IUPAC2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1cc(-c2ccccc2)c2ccc3cc(-c4cccc(-c5cccc(-c6nc7ccccc7nc6-c6ccccc6)c5)c4)cnc3c2n1
InChIInChI=1S/C48H36N4/c1-48(2,3)43-29-40(31-14-6-4-7-15-31)39-25-24-37-28-38(30-49-44(37)47(39)52-43)35-20-12-18-33(26-35)34-19-13-21-36(27-34)46-45(32-16-8-5-9-17-32)50-41-22-10-11-23-42(41)51-46/h4-30H,1-3H3
InChIKeyANVUHUPTMWEJBT-UHFFFAOYSA-N
MW668.84 g/mol
LogP12.36
Rot. Bonds5

About 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline

2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 168853176) has the molecular formula C48H36N4 and a molecular weight of 668.84 g/mol. Its IUPAC name is 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
PubChem CID168853176
Molecular FormulaC48H36N4
Molecular Weight668.84 g/mol
Exact Mass668.29
IUPAC Name2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1cc(-c2ccccc2)c2ccc3cc(-c4cccc(-c5cccc(-c6nc7ccccc7nc6-c6ccccc6)c5)c4)cnc3c2n1
InChIInChI=1S/C48H36N4/c1-48(2,3)43-29-40(31-14-6-4-7-15-31)39-25-24-37-28-38(30-49-44(37)47(39)52-43)35-20-12-18-33(26-35)34-19-13-21-36(27-34)46-45(32-16-8-5-9-17-32)50-41-22-10-11-23-42(41)51-46/h4-30H,1-3H3
InChIKeyANVUHUPTMWEJBT-UHFFFAOYSA-N
XLogP12.36
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline
CID 171419215
2-phenyl-3-(3-phenylphenyl)quinoxaline
CID 175058958
2,3-bis(3-phenylphenyl)quinoxaline
CID 154589163
2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline
CID 171419175
2,3-bis(3-phenylphenyl)quinoxaline;2,3-bis(4-phenylphenyl)quinoxaline;5-(3,5-dinaphthalen-2-ylphenyl)-2,3-diphenylquinoxaline;5-(4-naphthalen-2-ylphenyl)-2,3-diphenylquinoxaline
CID 159465562
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013
2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline
CID 171419045
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
2,9-dimethyl-5-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 171419180
2-(4-phenylquinolin-2-yl)propane-2-thiol
CID 156541740
5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 157359953
2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline
CID 22971987

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline (CID 168853176) is 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline is CC(C)(C)c1cc(-c2ccccc2)c2ccc3cc(-c4cccc(-c5cccc(-c6nc7ccccc7nc6-c6ccccc6)c5)c4)cnc3c2n1.
What is the InChIKey of 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is ANVUHUPTMWEJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4/c1-48(2,3)43-29-40(31-14-6-4-7-15-31)39-25-24-37-28-38(30-49-44(37)47(39)52-43)35-20-12-18-33(26-35)34-19-13-21-36(27-34)46-45(32-16-8-5-9-17-32)50-41-22-10-11-23-42(41)51-46/h4-30H,1-3H3.
What are the key properties of 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 668.84 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 168853176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).