2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline

C54H44N2 — CID 171419045

IUPAC2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc(C(C)(C)C)nc3c2n1
InChIInChI=1S/C54H44N2/c1-53(2,3)47-28-25-35-23-27-44-45(32-48(54(4,5)6)56-52(44)51(35)55-47)38-24-26-43-46(31-38)50(40-22-20-34-14-8-10-16-37(34)30-40)42-18-12-11-17-41(42)49(43)39-21-19-33-13-7-9-15-36(33)29-39/h7-32H,1-6H3
InChIKeyHHXUPDQQUZRLED-UHFFFAOYSA-N
MW720.96 g/mol
LogP14.99
Rot. Bonds3

About 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline

2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline (PubChem CID 171419045) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline
PubChem CID171419045
Molecular FormulaC54H44N2
Molecular Weight720.96 g/mol
Exact Mass720.35
IUPAC Name2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc(C(C)(C)C)nc3c2n1
InChIInChI=1S/C54H44N2/c1-53(2,3)47-28-25-35-23-27-44-45(32-48(54(4,5)6)56-52(44)51(35)55-47)38-24-26-43-46(31-38)50(40-22-20-34-14-8-10-16-37(34)30-40)42-18-12-11-17-41(42)49(43)39-21-19-33-13-7-9-15-36(33)29-39/h7-32H,1-6H3
InChIKeyHHXUPDQQUZRLED-UHFFFAOYSA-N
XLogP14.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 514.99
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-(3-perylen-3-ylphenyl)-1,10-phenanthroline
CID 171419175
2-[2-(4-tert-butylphenyl)phenyl]-9,10-bis(3-naphthalen-2-ylphenyl)anthracene
CID 23154901
3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-methylpyridine
CID 90361392
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
9-naphthalen-2-yl-10-phenyl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 162702349
5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-methylpyrimidine
CID 90361613
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
CID 70909440
5-[4-(9,10-dinaphthalen-2-yl-7-phenylanthracen-2-yl)phenyl]benzo[h]quinoline
CID 58323929
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436

Frequently Asked Questions

What is the IUPAC name of 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline?
The IUPAC name of 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline (CID 171419045) is 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline?
The canonical SMILES for 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline is CC(C)(C)c1ccc2ccc3c(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc(C(C)(C)C)nc3c2n1.
What is the InChIKey of 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline?
The InChIKey is HHXUPDQQUZRLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2/c1-53(2,3)47-28-25-35-23-27-44-45(32-48(54(4,5)6)56-52(44)51(35)55-47)38-24-26-43-46(31-38)50(40-22-20-34-14-8-10-16-37(34)30-40)42-18-12-11-17-41(42)49(43)39-21-19-33-13-7-9-15-36(33)29-39/h7-32H,1-6H3.
What are the key properties of 2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline?
2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline has a molecular weight of 720.96 g/mol, XLogP of 14.99, 3 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-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 171419045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).