2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline

C47H30N4 — CID 170441382

IUPAC2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6cc7ccccc7c7c6c(-c6ccccc6)nn7-c6ccccc6)c5)nc4c3n2)cc1
InChIInChI=1S/C47H30N4/c1-4-13-31(14-5-1)41-27-25-33-23-24-34-26-28-42(49-46(34)45(33)48-41)37-19-12-18-35(29-37)40-30-36-17-10-11-22-39(36)47-43(40)44(32-15-6-2-7-16-32)50-51(47)38-20-8-3-9-21-38/h1-30H
InChIKeyIJUGNIIGBMONKR-UHFFFAOYSA-N
MW650.79 g/mol
LogP11.94
Rot. Bonds5

About 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 170441382) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID170441382
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6cc7ccccc7c7c6c(-c6ccccc6)nn7-c6ccccc6)c5)nc4c3n2)cc1
InChIInChI=1S/C47H30N4/c1-4-13-31(14-5-1)41-27-25-33-23-24-34-26-28-42(49-46(34)45(33)48-41)37-19-12-18-35(29-37)40-30-36-17-10-11-22-39(36)47-43(40)44(32-15-6-2-7-16-32)50-51(47)38-20-8-3-9-21-38/h1-30H
InChIKeyIJUGNIIGBMONKR-UHFFFAOYSA-N
XLogP11.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 511.94
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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Related Compounds

2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 170441193
2-[3-(1,4-diphenylbenzo[g]indazol-3-yl)phenyl]-1,10-phenanthroline
CID 170441350
2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
CID 170441624
1,4-diphenyl-3-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]indazole
CID 170441371
2-(1,3,4-triphenylbenzo[g]indazol-6-yl)-1,10-phenanthroline
CID 170441418
2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
CID 170441620
3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole
CID 170441150
1,3-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441223
4-[2-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-diphenylbenzo[g]indazole
CID 170441665
8-(10-naphthalen-2-ylanthracen-9-yl)-1,3,4-triphenylbenzo[g]indazole
CID 170441576
3,4-diphenyl-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441339
4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole
CID 170441247

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 170441382) is 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6cc7ccccc7c7c6c(-c6ccccc6)nn7-c6ccccc6)c5)nc4c3n2)cc1.
What is the InChIKey of 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is IJUGNIIGBMONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-4-13-31(14-5-1)41-27-25-33-23-24-34-26-28-42(49-46(34)45(33)48-41)37-19-12-18-35(29-37)40-30-36-17-10-11-22-39(36)47-43(40)44(32-15-6-2-7-16-32)50-51(47)38-20-8-3-9-21-38/h1-30H.
What are the key properties of 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline?
2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 650.79 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 170441382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).