2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole

C36H22N4 — CID 3122497

IUPAC2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole
SMILESc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1
InChIInChI=1S/C36H22N4/c1-5-16-27-23(12-1)24-13-2-6-17-28(24)32-31(27)37-35(38-32)21-10-9-11-22(20-21)36-39-33-29-18-7-3-14-25(29)26-15-4-8-19-30(26)34(33)40-36/h1-20H,(H,37,38)(H,39,40)
InChIKeyDUSVNWSCTSGADY-UHFFFAOYSA-N
MW510.60 g/mol
LogP9.39
Rot. Bonds2

About 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole

2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole (PubChem CID 3122497) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole
PubChem CID3122497
Molecular FormulaC36H22N4
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole
SMILESc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1
InChIInChI=1S/C36H22N4/c1-5-16-27-23(12-1)24-13-2-6-17-28(24)32-31(27)37-35(38-32)21-10-9-11-22(20-21)36-39-33-29-18-7-3-14-25(29)26-15-4-8-19-30(26)34(33)40-36/h1-20H,(H,37,38)(H,39,40)
InChIKeyDUSVNWSCTSGADY-UHFFFAOYSA-N
XLogP9.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole (CID 3122497) is 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole is c1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.
What is the InChIKey of 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole?
The InChIKey is DUSVNWSCTSGADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-5-16-27-23(12-1)24-13-2-6-17-28(24)32-31(27)37-35(38-32)21-10-9-11-22(20-21)36-39-33-29-18-7-3-14-25(29)26-15-4-8-19-30(26)34(33)40-36/h1-20H,(H,37,38)(H,39,40).
What are the key properties of 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole?
2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole has a molecular weight of 510.60 g/mol, XLogP of 9.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 3122497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).