3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole

C36H22N4 — CID 88853117

IUPAC3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole
SMILESc1ccc2c(c1)c1ccccc1c1c2ncn1-c1ccc(-n2cnc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C36H22N4/c1-5-13-29-25(9-1)27-11-3-7-15-31(27)35-33(29)37-21-39(35)23-17-19-24(20-18-23)40-22-38-34-30-14-6-2-10-26(30)28-12-4-8-16-32(28)36(34)40/h1-22H
InChIKeyQTCCRNRWIWIVGX-UHFFFAOYSA-N
MW510.60 g/mol
LogP8.98
Rot. Bonds2

About 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole

3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole (PubChem CID 88853117) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole
PubChem CID88853117
Molecular FormulaC36H22N4
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole
SMILESc1ccc2c(c1)c1ccccc1c1c2ncn1-c1ccc(-n2cnc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C36H22N4/c1-5-13-29-25(9-1)27-11-3-7-15-31(27)35-33(29)37-21-39(35)23-17-19-24(20-18-23)40-22-38-34-30-14-6-2-10-26(30)28-12-4-8-16-32(28)36(34)40/h1-22H
InChIKeyQTCCRNRWIWIVGX-UHFFFAOYSA-N
XLogP8.98
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole?
The IUPAC name of 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole (CID 88853117) is 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole is c1ccc2c(c1)c1ccccc1c1c2ncn1-c1ccc(-n2cnc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole?
The InChIKey is QTCCRNRWIWIVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-5-13-29-25(9-1)27-11-3-7-15-31(27)35-33(29)37-21-39(35)23-17-19-24(20-18-23)40-22-38-34-30-14-6-2-10-26(30)28-12-4-8-16-32(28)36(34)40/h1-22H.
What are the key properties of 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole?
3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole has a molecular weight of 510.60 g/mol, XLogP of 8.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenanthro[9,10-d]imidazol-3-ylphenyl)phenanthro[9,10-d]imidazole is sourced from PubChem (CID 88853117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).