2-chloro-5,6,9-triphenyl-1,10-phenanthroline

C30H19ClN2 — CID 170019616

IUPAC2-chloro-5,6,9-triphenyl-1,10-phenanthroline
SMILESClc1ccc2c(-c3ccccc3)c(-c3ccccc3)c3ccc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C30H19ClN2/c31-26-19-17-24-28(22-14-8-3-9-15-22)27(21-12-6-2-7-13-21)23-16-18-25(20-10-4-1-5-11-20)32-29(23)30(24)33-26/h1-19H
InChIKeyDRLFFNGOOFYSNY-UHFFFAOYSA-N
MW442.95 g/mol
LogP8.44
Rot. Bonds3

About 2-chloro-5,6,9-triphenyl-1,10-phenanthroline

2-chloro-5,6,9-triphenyl-1,10-phenanthroline (PubChem CID 170019616) has the molecular formula C30H19ClN2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-chloro-5,6,9-triphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-chloro-5,6,9-triphenyl-1,10-phenanthroline
PubChem CID170019616
Molecular FormulaC30H19ClN2
Molecular Weight442.95 g/mol
Exact Mass442.12
IUPAC Name2-chloro-5,6,9-triphenyl-1,10-phenanthroline
SMILESClc1ccc2c(-c3ccccc3)c(-c3ccccc3)c3ccc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C30H19ClN2/c31-26-19-17-24-28(22-14-8-3-9-15-22)27(21-12-6-2-7-13-21)23-16-18-25(20-10-4-1-5-11-20)32-29(23)30(24)33-26/h1-19H
InChIKeyDRLFFNGOOFYSNY-UHFFFAOYSA-N
XLogP8.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline
CID 134559323
2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 139446000
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
8-chloro-2-phenylquinoline-5-carboxylic acid
CID 624950
6-chloro-8-fluoro-2-phenylquinoline
CID 51361065
7-phenylbenzo[f][4,7]phenanthroline
CID 169052915
7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline
CID 139445989
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 134559520
2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline
CID 156545444

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,9-triphenyl-1,10-phenanthroline?
The IUPAC name of 2-chloro-5,6,9-triphenyl-1,10-phenanthroline (CID 170019616) is 2-chloro-5,6,9-triphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-chloro-5,6,9-triphenyl-1,10-phenanthroline?
The canonical SMILES for 2-chloro-5,6,9-triphenyl-1,10-phenanthroline is Clc1ccc2c(-c3ccccc3)c(-c3ccccc3)c3ccc(-c4ccccc4)nc3c2n1.
What is the InChIKey of 2-chloro-5,6,9-triphenyl-1,10-phenanthroline?
The InChIKey is DRLFFNGOOFYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN2/c31-26-19-17-24-28(22-14-8-3-9-15-22)27(21-12-6-2-7-13-21)23-16-18-25(20-10-4-1-5-11-20)32-29(23)30(24)33-26/h1-19H.
What are the key properties of 2-chloro-5,6,9-triphenyl-1,10-phenanthroline?
2-chloro-5,6,9-triphenyl-1,10-phenanthroline has a molecular weight of 442.95 g/mol, XLogP of 8.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,9-triphenyl-1,10-phenanthroline is sourced from PubChem (CID 170019616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).