4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline

C41H29N5 — CID 163796211

IUPAC4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
SMILESCc1cncc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4cncc(C)c4)cc(-c4ccc(-c5cccnc5)cc4)nc23)c1
InChIInChI=1S/C41H29N5/c1-26-17-32(24-43-21-26)36-19-38(29-7-4-3-5-8-29)45-40-34(36)14-15-35-37(33-18-27(2)22-44-25-33)20-39(46-41(35)40)30-12-10-28(11-13-30)31-9-6-16-42-23-31/h3-25H,1-2H3
InChIKeyNAZNNTHTNRVNHZ-UHFFFAOYSA-N
MW591.72 g/mol
LogP9.92
Rot. Bonds5

About 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline

4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline (PubChem CID 163796211) has the molecular formula C41H29N5 and a molecular weight of 591.72 g/mol. Its IUPAC name is 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
PubChem CID163796211
Molecular FormulaC41H29N5
Molecular Weight591.72 g/mol
Exact Mass591.24
IUPAC Name4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
SMILESCc1cncc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4cncc(C)c4)cc(-c4ccc(-c5cccnc5)cc4)nc23)c1
InChIInChI=1S/C41H29N5/c1-26-17-32(24-43-21-26)36-19-38(29-7-4-3-5-8-29)45-40-34(36)14-15-35-37(33-18-27(2)22-44-25-33)20-39(46-41(35)40)30-12-10-28(11-13-30)31-9-6-16-42-23-31/h3-25H,1-2H3
InChIKeyNAZNNTHTNRVNHZ-UHFFFAOYSA-N
XLogP9.92
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline
CID 155336393
4,6-diphenyl-2-(4-pyridin-3-ylphenyl)benzo[h]quinoline;4,6-diphenyl-2-(4-pyridin-4-ylphenyl)benzo[h]quinoline
CID 159526499
3-methyl-5-(5-pyridin-3-yl-3-pyridinyl)pyridine
CID 170233955
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2-methyl-9-phenyl-4-[4-[4-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;2-methyl-9-phenyl-4-[4-[4-(6-phenyl-2-pyridin-4-ylpyrimidin-4-yl)phenyl]phenyl]-1,10-phenanthroline
CID 160808209
2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenyl-1,10-phenanthroline;3-[4-[3,5-bis(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 159291079
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130268379
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745
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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline (CID 163796211) is 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline is Cc1cncc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4cncc(C)c4)cc(-c4ccc(-c5cccnc5)cc4)nc23)c1.
What is the InChIKey of 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline?
The InChIKey is NAZNNTHTNRVNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5/c1-26-17-32(24-43-21-26)36-19-38(29-7-4-3-5-8-29)45-40-34(36)14-15-35-37(33-18-27(2)22-44-25-33)20-39(46-41(35)40)30-12-10-28(11-13-30)31-9-6-16-42-23-31/h3-25H,1-2H3.
What are the key properties of 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline?
4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline has a molecular weight of 591.72 g/mol, XLogP of 9.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-methyl-3-pyridinyl)-2-phenyl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 163796211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).