7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline

C54H34N2 — CID 139445650

IUPAC7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc(-c6c7ccccc7nc7c6ccc6ccc(-c8ccccc8)nc67)cc5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C54H34N2/c1-4-12-35(13-5-1)42-25-22-38-26-29-44-47(33-43(34-49(44)48(38)32-42)36-14-6-2-7-15-36)37-20-23-40(24-21-37)52-45-18-10-11-19-51(45)56-54-46(52)30-27-41-28-31-50(55-53(41)54)39-16-8-3-9-17-39/h1-34H
InChIKeyGNQUOERQRWAIFM-UHFFFAOYSA-N
MW710.88 g/mol
LogP14.58
Rot. Bonds5

About 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline

7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline (PubChem CID 139445650) has the molecular formula C54H34N2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline
PubChem CID139445650
Molecular FormulaC54H34N2
Molecular Weight710.88 g/mol
Exact Mass710.27
IUPAC Name7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc(-c6c7ccccc7nc7c6ccc6ccc(-c8ccccc8)nc67)cc5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C54H34N2/c1-4-12-35(13-5-1)42-25-22-38-26-29-44-47(33-43(34-49(44)48(38)32-42)36-14-6-2-7-15-36)37-20-23-40(24-21-37)52-45-18-10-11-19-51(45)56-54-46(52)30-27-41-28-31-50(55-53(41)54)39-16-8-3-9-17-39/h1-34H
InChIKeyGNQUOERQRWAIFM-UHFFFAOYSA-N
XLogP14.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 514.58
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

7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline;2-phenyl-7-[4-(6-phenylphenanthren-1-yl)phenyl]benzo[b][1,10]phenanthroline
CID 157079025
7-[4-[4-(3,6-diphenylphenanthren-1-yl)phenyl]phenyl]-2-phenylbenzo[b][1,10]phenanthroline;7-[7-(6-phenylphenanthren-1-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 159833113
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
7-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline
CID 139445803
2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 139446000
7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 134559520
7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline
CID 139446100
2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445816
7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline
CID 139445989
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
7-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-2-phenylbenzo[b][1,10]phenanthroline
CID 139445756
7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline
CID 134559323

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline?
The IUPAC name of 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline (CID 139445650) is 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline.
What is the SMILES notation for 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline?
The canonical SMILES for 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline is c1ccc(-c2ccc3ccc4c(-c5ccc(-c6c7ccccc7nc7c6ccc6ccc(-c8ccccc8)nc67)cc5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline?
The InChIKey is GNQUOERQRWAIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2/c1-4-12-35(13-5-1)42-25-22-38-26-29-44-47(33-43(34-49(44)48(38)32-42)36-14-6-2-7-15-36)37-20-23-40(24-21-37)52-45-18-10-11-19-51(45)56-54-46(52)30-27-41-28-31-50(55-53(41)54)39-16-8-3-9-17-39/h1-34H.
What are the key properties of 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline?
7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 710.88 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).