3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole

C46H35N5 — CID 164517930

IUPAC3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole
SMILESCC(C)(C)c1ccc(-n2c(-c3ccc(-c4ccncc4)cc3)nc3c4ccc(-c5ccncc5)cc4c4cc(-c5ccncc5)ccc4c32)cc1
InChIInChI=1S/C46H35N5/c1-46(2,3)37-10-12-38(13-11-37)51-44-40-15-9-36(33-20-26-49-27-21-33)29-42(40)41-28-35(32-18-24-48-25-19-32)8-14-39(41)43(44)50-45(51)34-6-4-30(5-7-34)31-16-22-47-23-17-31/h4-29H,1-3H3
InChIKeyHHQNQIATGKWFST-UHFFFAOYSA-N
MW657.82 g/mol
LogP11.48
Rot. Bonds5

About 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole

3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole (PubChem CID 164517930) has the molecular formula C46H35N5 and a molecular weight of 657.82 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole
PubChem CID164517930
Molecular FormulaC46H35N5
Molecular Weight657.82 g/mol
Exact Mass657.29
IUPAC Name3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole
SMILESCC(C)(C)c1ccc(-n2c(-c3ccc(-c4ccncc4)cc3)nc3c4ccc(-c5ccncc5)cc4c4cc(-c5ccncc5)ccc4c32)cc1
InChIInChI=1S/C46H35N5/c1-46(2,3)37-10-12-38(13-11-37)51-44-40-15-9-36(33-20-26-49-27-21-33)29-42(40)41-28-35(32-18-24-48-25-19-32)8-14-39(41)43(44)50-45(51)34-6-4-30(5-7-34)31-16-22-47-23-17-31/h4-29H,1-3H3
InChIKeyHHQNQIATGKWFST-UHFFFAOYSA-N
XLogP11.48
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 511.48
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

2-(4-tert-butylphenyl)-3-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]imidazole
CID 139202448
2,3-bis[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 132503187
2-(4-bromophenyl)-3,6,9-triphenylphenanthro[9,10-d]imidazole
CID 171785865
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 171770852
2-[4-(9H-fluoren-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 171770856
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 88598678
5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 129269074
4-[4,9,14-tris(4-tert-butylphenyl)-8,13-bis(4-sulfophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]benzenesulfonic acid
CID 126593892
N-[4-(1,2-diphenylphenanthro[9,10-d]imidazol-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166889866
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline
CID 102529074

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole?
The IUPAC name of 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole (CID 164517930) is 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole is CC(C)(C)c1ccc(-n2c(-c3ccc(-c4ccncc4)cc3)nc3c4ccc(-c5ccncc5)cc4c4cc(-c5ccncc5)ccc4c32)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole?
The InChIKey is HHQNQIATGKWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5/c1-46(2,3)37-10-12-38(13-11-37)51-44-40-15-9-36(33-20-26-49-27-21-33)29-42(40)41-28-35(32-18-24-48-25-19-32)8-14-39(41)43(44)50-45(51)34-6-4-30(5-7-34)31-16-22-47-23-17-31/h4-29H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole?
3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole has a molecular weight of 657.82 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6,9-dipyridin-4-yl-2-(4-pyridin-4-ylphenyl)phenanthro[9,10-d]imidazole is sourced from PubChem (CID 164517930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).