2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline

C53H37N3 — CID 134167824

IUPAC2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline
SMILESCC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4ccc(-c5ccc6ccc7ccc(-c8cnc9ccccc9c8)nc7c6n5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C53H37N3/c1-53(2,3)41-28-38-19-23-42-44(32-9-5-4-6-10-32)30-45(43-24-20-39(29-41)49(38)50(42)43)33-13-15-34(16-14-33)47-25-21-35-17-18-36-22-26-48(56-52(36)51(35)55-47)40-27-37-11-7-8-12-46(37)54-31-40/h4-31H,1-3H3
InChIKeyJTEHGWNJGUCBKZ-UHFFFAOYSA-N
MW715.90 g/mol
LogP14.19
Rot. Bonds4

About 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline

2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline (PubChem CID 134167824) has the molecular formula C53H37N3 and a molecular weight of 715.90 g/mol. Its IUPAC name is 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline
PubChem CID134167824
Molecular FormulaC53H37N3
Molecular Weight715.90 g/mol
Exact Mass715.30
IUPAC Name2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline
SMILESCC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4ccc(-c5ccc6ccc7ccc(-c8cnc9ccccc9c8)nc7c6n5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C53H37N3/c1-53(2,3)41-28-38-19-23-42-44(32-9-5-4-6-10-32)30-45(43-24-20-39(29-41)49(38)50(42)43)33-13-15-34(16-14-33)47-25-21-35-17-18-36-22-26-48(56-52(36)51(35)55-47)40-27-37-11-7-8-12-46(37)54-31-40/h4-31H,1-3H3
InChIKeyJTEHGWNJGUCBKZ-UHFFFAOYSA-N
XLogP14.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58028892
2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167755
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58029011
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
CID 58028855
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
CID 154932795
2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028851
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole
CID 58028975
2-(3-naphthalen-1-ylphenyl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167568
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline?
The IUPAC name of 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline (CID 134167824) is 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline?
The canonical SMILES for 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline is CC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4ccc(-c5ccc6ccc7ccc(-c8cnc9ccccc9c8)nc7c6n5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline?
The InChIKey is JTEHGWNJGUCBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N3/c1-53(2,3)41-28-38-19-23-42-44(32-9-5-4-6-10-32)30-45(43-24-20-39(29-41)49(38)50(42)43)33-13-15-34(16-14-33)47-25-21-35-17-18-36-22-26-48(56-52(36)51(35)55-47)40-27-37-11-7-8-12-46(37)54-31-40/h4-31H,1-3H3.
What are the key properties of 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline?
2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline has a molecular weight of 715.90 g/mol, XLogP of 14.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline is sourced from PubChem (CID 134167824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).