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

C53H34N4 — CID 170441193

IUPAC2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc(-c7cc8ccccc8c8c7c(-c7ccccc7)nn8-c7ccccc7)cc6)c5)nc4c3n2)cc1
InChIInChI=1S/C53H34N4/c1-4-13-37(14-5-1)47-31-29-39-27-28-40-30-32-48(55-52(40)51(39)54-47)43-19-12-18-41(33-43)35-23-25-36(26-24-35)46-34-42-17-10-11-22-45(42)53-49(46)50(38-15-6-2-7-16-38)56-57(53)44-20-8-3-9-21-44/h1-34H
InChIKeyMZAHOXKKZHRNSP-UHFFFAOYSA-N
MW726.88 g/mol
LogP13.61
Rot. Bonds6

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

2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 170441193) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID170441193
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc(-c7cc8ccccc8c8c7c(-c7ccccc7)nn8-c7ccccc7)cc6)c5)nc4c3n2)cc1
InChIInChI=1S/C53H34N4/c1-4-13-37(14-5-1)47-31-29-39-27-28-40-30-32-48(55-52(40)51(39)54-47)43-19-12-18-41(33-43)35-23-25-36(26-24-35)46-34-42-17-10-11-22-45(42)53-49(46)50(38-15-6-2-7-16-38)56-57(53)44-20-8-3-9-21-44/h1-34H
InChIKeyMZAHOXKKZHRNSP-UHFFFAOYSA-N
XLogP13.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 513.61
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-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 170441382
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
1,3-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441223
3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole
CID 170441150
2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
CID 170441620
8-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3,4-triphenylbenzo[g]indazole
CID 170441597
3,4-diphenyl-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441339
2-(1,3,4-triphenylbenzo[g]indazol-6-yl)-1,10-phenanthroline
CID 170441418
8-(10-naphthalen-2-ylanthracen-9-yl)-1,3,4-triphenylbenzo[g]indazole
CID 170441576
1-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-3,4-diphenylbenzo[g]indazole
CID 170441067

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline (CID 170441193) is 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc(-c7cc8ccccc8c8c7c(-c7ccccc7)nn8-c7ccccc7)cc6)c5)nc4c3n2)cc1.
What is the InChIKey of 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is MZAHOXKKZHRNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-4-13-37(14-5-1)47-31-29-39-27-28-40-30-32-48(55-52(40)51(39)54-47)43-19-12-18-41(33-43)35-23-25-36(26-24-35)46-34-42-17-10-11-22-45(42)53-49(46)50(38-15-6-2-7-16-38)56-57(53)44-20-8-3-9-21-44/h1-34H.
What are the key properties of 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 170441193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).