2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline

C49H29N5 — CID 134167395

IUPAC2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
SMILESc1cncc(-c2cc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)nc6c5n4)cc3)cc(-c3cccnc3)n2)c1
InChIInChI=1S/C49H29N5/c1-2-9-38-37(8-1)40-10-3-11-41-39(20-21-42(38)47(40)41)44-23-19-33-17-16-32-18-22-43(53-48(32)49(33)54-44)31-14-12-30(13-15-31)36-26-45(34-6-4-24-50-28-34)52-46(27-36)35-7-5-25-51-29-35/h1-29H
InChIKeyVWBPBJDGRMUZCX-UHFFFAOYSA-N
MW687.81 g/mol
LogP12.10
Rot. Bonds5

About 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline

2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline (PubChem CID 134167395) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
PubChem CID134167395
Molecular FormulaC49H29N5
Molecular Weight687.81 g/mol
Exact Mass687.24
IUPAC Name2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
SMILESc1cncc(-c2cc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)nc6c5n4)cc3)cc(-c3cccnc3)n2)c1
InChIInChI=1S/C49H29N5/c1-2-9-38-37(8-1)40-10-3-11-41-39(20-21-42(38)47(40)41)44-23-19-33-17-16-32-18-22-43(53-48(32)49(33)54-44)31-14-12-30(13-15-31)36-26-45(34-6-4-24-50-28-34)52-46(27-36)35-7-5-25-51-29-35/h1-29H
InChIKeyVWBPBJDGRMUZCX-UHFFFAOYSA-N
XLogP12.10
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoranthen-3-yl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 134167339
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
CID 134167418
2-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
4-fluoranthen-3-yl-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264413
2-(9-naphthalen-1-ylfluoranthen-3-yl)-9-phenyl-1,10-phenanthroline
CID 134596697
2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline
CID 134596753
2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 130264966
4-(4-fluoranthen-3-ylphenyl)-6-(4-phenylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264975
2-pyridin-3-yl-9-[6-(4-pyridin-2-ylphenyl)pyren-1-yl]-1,10-phenanthroline
CID 134167800
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265025
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264228
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline?
The IUPAC name of 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline (CID 134167395) is 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline?
The canonical SMILES for 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline is c1cncc(-c2cc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)nc6c5n4)cc3)cc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline?
The InChIKey is VWBPBJDGRMUZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c1-2-9-38-37(8-1)40-10-3-11-41-39(20-21-42(38)47(40)41)44-23-19-33-17-16-32-18-22-43(53-48(32)49(33)54-44)31-14-12-30(13-15-31)36-26-45(34-6-4-24-50-28-34)52-46(27-36)35-7-5-25-51-29-35/h1-29H.
What are the key properties of 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline?
2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline has a molecular weight of 687.81 g/mol, XLogP of 12.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline is sourced from PubChem (CID 134167395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).