2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline

C50H34N4 — CID 157240236

IUPAC2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline
SMILESC1=CC2C(c3ccc(-c4cccnc4)cc3)=CC=CC2C(c2nc3ccccc3nc2-c2cccc3c(-c4ccc(-c5cccnc5)cc4)cccc23)=C1
InChIInChI=1S/C50H34N4/c1-2-20-48-47(19-1)53-49(45-17-5-13-41-39(11-3-15-43(41)45)35-25-21-33(22-26-35)37-9-7-29-51-31-37)50(54-48)46-18-6-14-42-40(12-4-16-44(42)46)36-27-23-34(24-28-36)38-10-8-30-52-32-38/h1-32,41,43H
InChIKeyAVCVOPLXWOIECL-UHFFFAOYSA-N
MW690.85 g/mol
LogP12.08
Rot. Bonds6

About 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline

2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline (PubChem CID 157240236) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline.

Molecular Properties

Compound Name2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline
PubChem CID157240236
Molecular FormulaC50H34N4
Molecular Weight690.85 g/mol
Exact Mass690.28
IUPAC Name2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline
SMILESC1=CC2C(c3ccc(-c4cccnc4)cc3)=CC=CC2C(c2nc3ccccc3nc2-c2cccc3c(-c4ccc(-c5cccnc5)cc4)cccc23)=C1
InChIInChI=1S/C50H34N4/c1-2-20-48-47(19-1)53-49(45-17-5-13-41-39(11-3-15-43(41)45)35-25-21-33(22-26-35)37-9-7-29-51-31-37)50(54-48)46-18-6-14-42-40(12-4-16-44(42)46)36-27-23-34(24-28-36)38-10-8-30-52-32-38/h1-32,41,43H
InChIKeyAVCVOPLXWOIECL-UHFFFAOYSA-N
XLogP12.08
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-3-[4-(10-pyridin-3-ylanthracen-9-yl)naphthalen-1-yl]quinoxaline
CID 164771476
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168483
3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404
2-ethyl-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155078621
3-azulen-6-ylpyridine
CID 86232079
2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477588
2-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyridine
CID 134320914
7-[4-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]phenyl]benzo[h]quinoline
CID 155792487
3-[4-[4-[6-[4-(4-pyridin-3-ylphenyl)phenyl]dibenzofuran-4-yl]phenyl]phenyl]pyridine
CID 171761270
2,3-bis(2,5-dimethyl-4-pyridin-3-ylphenyl)quinoxaline;2,3-bis(2,5-dimethyl-4-pyridin-4-ylphenyl)quinoxaline;2,3-bis(4-pyridin-2-ylnaphthalen-1-yl)quinoxaline;2,3-bis(4-pyridin-3-ylnaphthalen-1-yl)quinoxaline
CID 161175123
2-phenyl-9-[4-(6-pyridin-3-ylphenanthridin-10-yl)phenyl]-1,10-phenanthroline
CID 146548238
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130268432

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline?
The IUPAC name of 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline (CID 157240236) is 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline.
What is the SMILES notation for 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline?
The canonical SMILES for 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline is C1=CC2C(c3ccc(-c4cccnc4)cc3)=CC=CC2C(c2nc3ccccc3nc2-c2cccc3c(-c4ccc(-c5cccnc5)cc4)cccc23)=C1.
What is the InChIKey of 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline?
The InChIKey is AVCVOPLXWOIECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-2-20-48-47(19-1)53-49(45-17-5-13-41-39(11-3-15-43(41)45)35-25-21-33(22-26-35)37-9-7-29-51-31-37)50(54-48)46-18-6-14-42-40(12-4-16-44(42)46)36-27-23-34(24-28-36)38-10-8-30-52-32-38/h1-32,41,43H.
What are the key properties of 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline?
2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline has a molecular weight of 690.85 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-pyridin-3-ylphenyl)-4a,8a-dihydronaphthalen-1-yl]-3-[5-(4-pyridin-3-ylphenyl)naphthalen-1-yl]quinoxaline is sourced from PubChem (CID 157240236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).