2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline

C62H44N2 — CID 58401132

IUPAC2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(C(c4ccccc4)c4ccccc4)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(C(c5ccccc5)c5ccccc5)cc4)nc23)cc1
InChIInChI=1S/C62H44N2/c1-7-19-43(20-8-1)55-41-57(45-31-35-51(36-32-45)59(47-23-11-3-12-24-47)48-25-13-4-14-26-48)63-61-53(55)39-40-54-56(44-21-9-2-10-22-44)42-58(64-62(54)61)46-33-37-52(38-34-46)60(49-27-15-5-16-28-49)50-29-17-6-18-30-50/h1-42,59-60H
InChIKeyWVEJKKHVBNHSSE-UHFFFAOYSA-N
MW817.05 g/mol
LogP15.81
Rot. Bonds10

About 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline

2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 58401132) has the molecular formula C62H44N2 and a molecular weight of 817.05 g/mol. Its IUPAC name is 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID58401132
Molecular FormulaC62H44N2
Molecular Weight817.05 g/mol
Exact Mass816.35
IUPAC Name2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(C(c4ccccc4)c4ccccc4)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(C(c5ccccc5)c5ccccc5)cc4)nc23)cc1
InChIInChI=1S/C62H44N2/c1-7-19-43(20-8-1)55-41-57(45-31-35-51(36-32-45)59(47-23-11-3-12-24-47)48-25-13-4-14-26-48)63-61-53(55)39-40-54-56(44-21-9-2-10-22-44)42-58(64-62(54)61)46-33-37-52(38-34-46)60(49-27-15-5-16-28-49)50-29-17-6-18-30-50/h1-42,59-60H
InChIKeyWVEJKKHVBNHSSE-UHFFFAOYSA-N
XLogP15.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398
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
4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline
CID 70909553
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
2,9-bis(4-phenylphenyl)-4,7-bis(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 68745888
4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
CID 70909439
9-[4-[4,7-diphenyl-9-(N-phenylanilino)-1,10-phenanthrolin-2-yl]phenyl]-N,N,4,7-tetraphenyl-1,10-phenanthrolin-2-amine
CID 59736509
4,9-diphenyl-2-[4-(9-phenylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
CID 59010497

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline (CID 58401132) is 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc(C(c4ccccc4)c4ccccc4)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(C(c5ccccc5)c5ccccc5)cc4)nc23)cc1.
What is the InChIKey of 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is WVEJKKHVBNHSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N2/c1-7-19-43(20-8-1)55-41-57(45-31-35-51(36-32-45)59(47-23-11-3-12-24-47)48-25-13-4-14-26-48)63-61-53(55)39-40-54-56(44-21-9-2-10-22-44)42-58(64-62(54)61)46-33-37-52(38-34-46)60(49-27-15-5-16-28-49)50-29-17-6-18-30-50/h1-42,59-60H.
What are the key properties of 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 817.05 g/mol, XLogP of 15.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 58401132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).