4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline

C48H42N2 — CID 168853200

IUPAC4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1cc(-c2ccccc2)nc2c1ccc1c(C(C)(C)C)cc(-c3ccc(-c4cccc5cccc(-c6ccccc6)c45)cc3)nc12
InChIInChI=1S/C48H42N2/c1-47(2,3)40-29-42(33-17-11-8-12-18-33)49-45-38(40)27-28-39-41(48(4,5)6)30-43(50-46(39)45)34-25-23-32(24-26-34)37-22-14-20-35-19-13-21-36(44(35)37)31-15-9-7-10-16-31/h7-30H,1-6H3
InChIKeyWPQBCMRCNIKSGY-UHFFFAOYSA-N
MW646.88 g/mol
LogP13.20
Rot. Bonds4

About 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline

4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline (PubChem CID 168853200) has the molecular formula C48H42N2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
PubChem CID168853200
Molecular FormulaC48H42N2
Molecular Weight646.88 g/mol
Exact Mass646.33
IUPAC Name4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1cc(-c2ccccc2)nc2c1ccc1c(C(C)(C)C)cc(-c3ccc(-c4cccc5cccc(-c6ccccc6)c45)cc3)nc12
InChIInChI=1S/C48H42N2/c1-47(2,3)40-29-42(33-17-11-8-12-18-33)49-45-38(40)27-28-39-41(48(4,5)6)30-43(50-46(39)45)34-25-23-32(24-26-34)37-22-14-20-35-19-13-21-36(44(35)37)31-15-9-7-10-16-31/h7-30H,1-6H3
InChIKeyWPQBCMRCNIKSGY-UHFFFAOYSA-N
XLogP13.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160870715
2-(4-tert-butylphenyl)-10-[2-(4-tert-butylphenyl)-4-phenylbenzo[g]quinolin-10-yl]-4-phenylbenzo[g]quinoline
CID 177454464
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
CID 70909440
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,10-phenanthroline
CID 175588713
9-tert-butyl-1-phenylphenanthrene
CID 166007758
2-[4-[5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenylpyridine
CID 118075155
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965

Frequently Asked Questions

What is the IUPAC name of 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline (CID 168853200) is 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline is CC(C)(C)c1cc(-c2ccccc2)nc2c1ccc1c(C(C)(C)C)cc(-c3ccc(-c4cccc5cccc(-c6ccccc6)c45)cc3)nc12.
What is the InChIKey of 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline?
The InChIKey is WPQBCMRCNIKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2/c1-47(2,3)40-29-42(33-17-11-8-12-18-33)49-45-38(40)27-28-39-41(48(4,5)6)30-43(50-46(39)45)34-25-23-32(24-26-34)37-22-14-20-35-19-13-21-36(44(35)37)31-15-9-7-10-16-31/h7-30H,1-6H3.
What are the key properties of 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline?
4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline has a molecular weight of 646.88 g/mol, XLogP of 13.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 168853200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).