2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline

C42H32N2 — CID 58813351

IUPAC2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline
SMILESCC(C)(C)c1ccc2cc3ccccc3c(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c4n3)c2c1
InChIInChI=1S/C42H32N2/c1-42(2,3)31-19-18-30-24-29-16-10-11-17-33(29)39(37(30)25-31)38-26-36(28-14-8-5-9-15-28)35-21-20-34-32(27-12-6-4-7-13-27)22-23-43-40(34)41(35)44-38/h4-26H,1-3H3
InChIKeyVFRUJIVFLVZKNJ-UHFFFAOYSA-N
MW564.73 g/mol
LogP11.39
Rot. Bonds3

About 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline

2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 58813351) has the molecular formula C42H32N2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID58813351
Molecular FormulaC42H32N2
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline
SMILESCC(C)(C)c1ccc2cc3ccccc3c(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c4n3)c2c1
InChIInChI=1S/C42H32N2/c1-42(2,3)31-19-18-30-24-29-16-10-11-17-33(29)39(37(30)25-31)38-26-36(28-14-8-5-9-15-28)35-21-20-34-32(27-12-6-4-7-13-27)22-23-43-40(34)41(35)44-38/h4-26H,1-3H3
InChIKeyVFRUJIVFLVZKNJ-UHFFFAOYSA-N
XLogP11.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline
CID 87838728
4,7-diphenyl-2-quinolin-2-yl-1,10-phenanthroline
CID 70909452
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,10-phenanthroline
CID 175588713
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
2-(4-tert-butylphenyl)-10-[2-(4-tert-butylphenyl)-4-phenylbenzo[g]quinolin-10-yl]-4-phenylbenzo[g]quinoline
CID 177454464
2-(6-methylnaphthalen-2-yl)-4,7-diphenyl-1,10-phenanthroline
CID 58813339
4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,10-phenanthroline;4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-phenyl-1,10-phenanthroline
CID 160846068
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline
CID 144839385
7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559203
2-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445974
4,7-diphenyl-2-propyl-1,10-phenanthroline
CID 123268572

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline (CID 58813351) is 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline is CC(C)(C)c1ccc2cc3ccccc3c(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c4n3)c2c1.
What is the InChIKey of 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is VFRUJIVFLVZKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2/c1-42(2,3)31-19-18-30-24-29-16-10-11-17-33(29)39(37(30)25-31)38-26-36(28-14-8-5-9-15-28)35-21-20-34-32(27-12-6-4-7-13-27)22-23-43-40(34)41(35)44-38/h4-26H,1-3H3.
What are the key properties of 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline?
2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 564.73 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 58813351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).