4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline

C47H29N3 — CID 130263780

IUPAC4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)cc3)n2)cc1
InChIInChI=1S/C47H29N3/c1-2-9-34(10-3-1)47-49-44(27-45(50-47)33-23-19-31(20-24-33)43-29-48-28-35-11-4-5-12-36(35)43)32-21-17-30(18-22-32)37-25-26-42-39-14-7-6-13-38(39)41-16-8-15-40(37)46(41)42/h1-29H
InChIKeyKAADWXUYWRMGKR-UHFFFAOYSA-N
MW635.77 g/mol
LogP12.16
Rot. Bonds5

About 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline

4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 130263780) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
PubChem CID130263780
Molecular FormulaC47H29N3
Molecular Weight635.77 g/mol
Exact Mass635.24
IUPAC Name4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)cc3)n2)cc1
InChIInChI=1S/C47H29N3/c1-2-9-34(10-3-1)47-49-44(27-45(50-47)33-23-19-31(20-24-33)43-29-48-28-35-11-4-5-12-36(35)43)32-21-17-30(18-22-32)37-25-26-42-39-14-7-6-13-38(39)41-16-8-15-40(37)46(41)42/h1-29H
InChIKeyKAADWXUYWRMGKR-UHFFFAOYSA-N
XLogP12.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline with MolForge

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Related Compounds

4-[4-[2-(4-fluoranthen-3-ylphenyl)-6-[3-[5-[4-(2-fluoranthen-3-yl-6-phenylpyrimidin-4-yl)phenyl]-2-pyridinyl]phenyl]pyrimidin-4-yl]phenyl]isoquinoline
CID 163859257
4,6-bis(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 59779601
4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
CID 130264175
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4-[4-[4-(4-fluoranthen-3-ylphenyl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168756534
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130265097
4-[2-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 170003546
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline (CID 130263780) is 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)cc3)n2)cc1.
What is the InChIKey of 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is KAADWXUYWRMGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-9-34(10-3-1)47-49-44(27-45(50-47)33-23-19-31(20-24-33)43-29-48-28-35-11-4-5-12-36(35)43)32-21-17-30(18-22-32)37-25-26-42-39-14-7-6-13-38(39)41-16-8-15-40(37)46(41)42/h1-29H.
What are the key properties of 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline?
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 635.77 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 130263780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).