4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline

C49H33N3 — CID 165168443

IUPAC4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc(-c6ccc(-c7cncc8ccccc78)cc6)cc5)cc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C49H33N3/c1-3-10-34(11-4-1)42-15-9-16-43(30-42)48-31-47(51-49(52-48)41-12-5-2-6-13-41)40-28-24-38(25-29-40)36-20-18-35(19-21-36)37-22-26-39(27-23-37)46-33-50-32-44-14-7-8-17-45(44)46/h1-33H
InChIKeyKZDQYQYJWCQJDZ-UHFFFAOYSA-N
MW663.82 g/mol
LogP12.69
Rot. Bonds7

About 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline

4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline (PubChem CID 165168443) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
PubChem CID165168443
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC Name4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc(-c6ccc(-c7cncc8ccccc78)cc6)cc5)cc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C49H33N3/c1-3-10-34(11-4-1)42-15-9-16-43(30-42)48-31-47(51-49(52-48)41-12-5-2-6-13-41)40-28-24-38(25-29-40)36-20-18-35(19-21-36)37-22-26-39(27-23-37)46-33-50-32-44-14-7-8-17-45(44)46/h1-33H
InChIKeyKZDQYQYJWCQJDZ-UHFFFAOYSA-N
XLogP12.69
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477566
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582410
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159478984
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477683
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780
4-(3-naphthalen-1-ylphenyl)-2-(3-naphthalen-2-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-[2-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159815406
4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264250
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 160657803

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline (CID 165168443) is 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc(-c6ccc(-c7cncc8ccccc78)cc6)cc5)cc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline?
The InChIKey is KZDQYQYJWCQJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-3-10-34(11-4-1)42-15-9-16-43(30-42)48-31-47(51-49(52-48)41-12-5-2-6-13-41)40-28-24-38(25-29-40)36-20-18-35(19-21-36)37-22-26-39(27-23-37)46-33-50-32-44-14-7-8-17-45(44)46/h1-33H.
What are the key properties of 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline?
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline has a molecular weight of 663.82 g/mol, XLogP of 12.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline is sourced from PubChem (CID 165168443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).