4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline

C43H27N3 — CID 130265026

IUPAC4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3c4ccccc4cc4c3ccc3ccccc34)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C43H27N3/c1-2-11-30(12-3-1)40-25-41(42-36-17-9-5-13-32(36)24-38-34-15-7-4-10-28(34)22-23-37(38)42)46-43(45-40)31-20-18-29(19-21-31)39-27-44-26-33-14-6-8-16-35(33)39/h1-27H
InChIKeyZWBOBLWOYJHGIO-UHFFFAOYSA-N
MW585.71 g/mol
LogP11.15
Rot. Bonds4

About 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline

4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline (PubChem CID 130265026) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
PubChem CID130265026
Molecular FormulaC43H27N3
Molecular Weight585.71 g/mol
Exact Mass585.22
IUPAC Name4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3c4ccccc4cc4c3ccc3ccccc34)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C43H27N3/c1-2-11-30(12-3-1)40-25-41(42-36-17-9-5-13-32(36)24-38-34-15-7-4-10-28(34)22-23-37(38)42)46-43(45-40)31-20-18-29(19-21-31)39-27-44-26-33-14-6-8-16-35(33)39/h1-27H
InChIKeyZWBOBLWOYJHGIO-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
4-[4-(2-benzo[a]anthracen-7-yl-6-phenylpyrimidin-4-yl)phenyl]isoquinoline
CID 130263836
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
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-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384410
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
4-[4-[2,6-bis(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2,6-bis(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 162142337
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline?
The IUPAC name of 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline (CID 130265026) is 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline?
The canonical SMILES for 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline is c1ccc(-c2cc(-c3c4ccccc4cc4c3ccc3ccccc34)nc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline?
The InChIKey is ZWBOBLWOYJHGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-2-11-30(12-3-1)40-25-41(42-36-17-9-5-13-32(36)24-38-34-15-7-4-10-28(34)22-23-37(38)42)46-43(45-40)31-20-18-29(19-21-31)39-27-44-26-33-14-6-8-16-35(33)39/h1-27H.
What are the key properties of 4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline?
4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-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-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 130265026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).