4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline

C43H27N3 — CID 130265015

IUPAC4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C43H27N3/c1-2-10-29(11-3-1)41-25-42(31-22-23-38-36-16-7-6-14-34(36)35-15-8-9-17-37(35)39(38)24-31)46-43(45-41)30-20-18-28(19-21-30)40-27-44-26-32-12-4-5-13-33(32)40/h1-27H
InChIKeyULRJRUYYFFLXIP-UHFFFAOYSA-N
MW585.71 g/mol
LogP11.15
Rot. Bonds4

About 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline

4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline (PubChem CID 130265015) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
PubChem CID130265015
Molecular FormulaC43H27N3
Molecular Weight585.71 g/mol
Exact Mass585.22
IUPAC Name4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C43H27N3/c1-2-10-29(11-3-1)41-25-42(31-22-23-38-36-16-7-6-14-34(36)35-15-8-9-17-37(35)39(38)24-31)46-43(45-41)30-20-18-28(19-21-30)40-27-44-26-32-12-4-5-13-33(32)40/h1-27H
InChIKeyULRJRUYYFFLXIP-UHFFFAOYSA-N
XLogP11.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 511.15
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-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265026
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
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-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780
4-[4-(2-benzo[a]anthracen-7-yl-6-phenylpyrimidin-4-yl)phenyl]isoquinoline
CID 130263836
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline?
The IUPAC name of 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline (CID 130265015) is 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline?
The canonical SMILES for 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline is c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline?
The InChIKey is ULRJRUYYFFLXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-2-10-29(11-3-1)41-25-42(31-22-23-38-36-16-7-6-14-34(36)35-15-8-9-17-37(35)39(38)24-31)46-43(45-41)30-20-18-28(19-21-30)40-27-44-26-32-12-4-5-13-33(32)40/h1-27H.
What are the key properties of 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline?
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline has a molecular weight of 585.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 130265015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).