2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline

C46H38N2 — CID 171419175

IUPAC2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline
SMILESCC(C)(C)c1ccc2ccc3c(-c4cccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)c4)cc(C(C)(C)C)nc3c2n1
InChIInChI=1S/C46H38N2/c1-45(2,3)39-24-20-28-19-21-37-38(26-40(46(4,5)6)48-44(37)43(28)47-39)30-14-7-13-29(25-30)31-22-23-36-34-16-9-12-27-11-8-15-33(41(27)34)35-18-10-17-32(31)42(35)36/h7-26H,1-6H3
InChIKeyTUMMEHVHUOYPCG-UHFFFAOYSA-N
MW618.82 g/mol
LogP12.76
Rot. Bonds2

About 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline

2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline (PubChem CID 171419175) has the molecular formula C46H38N2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline
PubChem CID171419175
Molecular FormulaC46H38N2
Molecular Weight618.82 g/mol
Exact Mass618.30
IUPAC Name2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline
SMILESCC(C)(C)c1ccc2ccc3c(-c4cccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)c4)cc(C(C)(C)C)nc3c2n1
InChIInChI=1S/C46H38N2/c1-45(2,3)39-24-20-28-19-21-37-38(26-40(46(4,5)6)48-44(37)43(28)47-39)30-14-7-13-29(25-30)31-22-23-36-34-16-9-12-27-11-8-15-33(41(27)34)35-18-10-17-32(31)42(35)36/h7-26H,1-6H3
InChIKeyTUMMEHVHUOYPCG-UHFFFAOYSA-N
XLogP12.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 512.76
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-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline
CID 171419215
2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline
CID 171419045
ethane;3-(4-methylphenyl)perylene
CID 91033625
2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 168853176
2,9-dimethyl-5-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 171419180
2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline
CID 22971987
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217
1,6-bis(3-phenanthren-4-ylphenyl)pyrene
CID 170778700
2-(4-perylen-3-ylphenyl)propan-2-amine
CID 88882788
5-[3-(4-phenylnaphthalen-1-yl)phenyl]-2,9-di(propan-2-yl)-1,10-phenanthroline
CID 171419209
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509153

Frequently Asked Questions

What is the IUPAC name of 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline (CID 171419175) is 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline is CC(C)(C)c1ccc2ccc3c(-c4cccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)c4)cc(C(C)(C)C)nc3c2n1.
What is the InChIKey of 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline?
The InChIKey is TUMMEHVHUOYPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2/c1-45(2,3)39-24-20-28-19-21-37-38(26-40(46(4,5)6)48-44(37)43(28)47-39)30-14-7-13-29(25-30)31-22-23-36-34-16-9-12-27-11-8-15-33(41(27)34)35-18-10-17-32(31)42(35)36/h7-26H,1-6H3.
What are the key properties of 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline?
2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline has a molecular weight of 618.82 g/mol, XLogP of 12.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 171419175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).