4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine

C45H29N3 — CID 155655346

IUPAC4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc3c4ccccc4c(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C45H29N3/c1-2-12-31(13-3-1)38-28-40-37-17-7-5-15-35(37)39(29-41(40)36-16-6-4-14-34(36)38)32-22-20-30(21-23-32)33-26-44(42-18-8-10-24-46-42)48-45(27-33)43-19-9-11-25-47-43/h1-29H
InChIKeyPLMRUMKVOMIPFY-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.67
Rot. Bonds5

About 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 155655346) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID155655346
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc3c4ccccc4c(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C45H29N3/c1-2-12-31(13-3-1)38-28-40-37-17-7-5-15-35(37)39(29-41(40)36-16-6-4-14-34(36)38)32-22-20-30(21-23-32)33-26-44(42-18-8-10-24-46-42)48-45(27-33)43-19-9-11-25-47-43/h1-29H
InChIKeyPLMRUMKVOMIPFY-UHFFFAOYSA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364716
2,6-diphenyl-4-[4-(12-phenylchrysen-6-yl)phenyl]pyridine
CID 155655416
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364714
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654
4-phenyl-2-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-2-yl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyridine
CID 158535696
4-[10-(2,6-dipyridin-2-yl-4-pyridinyl)anthracen-9-yl]-2,6-dipyridin-2-ylpyridine;4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-dipyridin-2-ylpyridine;2,4,6-tripyridin-2-ylpyridine
CID 161380228
4-(6-phenanthren-9-ylnaphthalen-2-yl)-2,6-dipyridin-2-ylpyridine
CID 166685120
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 126730884
2-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)naphthalen-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 126730918
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102048585
osmium;bis(4-(4-perylen-3-ylphenyl)-2,6-dipyridin-2-ylpyridine)
CID 170925486
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140

Frequently Asked Questions

What is the IUPAC name of 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine (CID 155655346) is 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc3c4ccccc4c(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is PLMRUMKVOMIPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-2-12-31(13-3-1)38-28-40-37-17-7-5-15-35(37)39(29-41(40)36-16-6-4-14-34(36)38)32-22-20-30(21-23-32)33-26-44(42-18-8-10-24-46-42)48-45(27-33)43-19-9-11-25-47-43/h1-29H.
What are the key properties of 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 611.75 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(12-phenylchrysen-6-yl)phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 155655346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).