2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine

C59H37N3 — CID 118314030

IUPAC2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccncc4)c3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6cc7ccccc7c7ccccc67)cc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C59H37N3/c1-2-14-39(15-3-1)57-37-58(43-19-12-17-40(32-43)38-28-30-60-31-29-38)62-59(61-57)44-20-13-18-41(33-44)52-35-54-50-26-10-11-27-51(50)55(36-56(54)49-25-9-7-23-47(49)52)53-34-42-16-4-5-21-45(42)46-22-6-8-24-48(46)53/h1-37H
InChIKeyQVOUTTHLIYFXQW-UHFFFAOYSA-N
MW787.97 g/mol
LogP15.64
Rot. Bonds6

About 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine

2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine (PubChem CID 118314030) has the molecular formula C59H37N3 and a molecular weight of 787.97 g/mol. Its IUPAC name is 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
PubChem CID118314030
Molecular FormulaC59H37N3
Molecular Weight787.97 g/mol
Exact Mass787.30
IUPAC Name2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccncc4)c3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6cc7ccccc7c7ccccc67)cc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C59H37N3/c1-2-14-39(15-3-1)57-37-58(43-19-12-17-40(32-43)38-28-30-60-31-29-38)62-59(61-57)44-20-13-18-41(33-44)52-35-54-50-26-10-11-27-51(50)55(36-56(54)49-25-9-7-23-47(49)52)53-34-42-16-4-5-21-45(42)46-22-6-8-24-48(46)53/h1-37H
InChIKeyQVOUTTHLIYFXQW-UHFFFAOYSA-N
XLogP15.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.97
LogP ≤ 515.64
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

4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314097
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 159291007
4-dibenzofuran-3-yl-6-[3-phenanthren-9-yl-5-(4-pyridin-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 154949903
2,4-diphenyl-6-[4-[3-[6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163452387
2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 165168331
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine;2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;2-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine;2-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;2-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161079288
2-[3-(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)-5-pyridin-4-ylphenyl]-4,6-diphenylpyrimidine
CID 129289343
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163606051
2-(3-naphthalen-2-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161484198

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine (CID 118314030) is 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4ccncc4)c3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6cc7ccccc7c7ccccc67)cc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is QVOUTTHLIYFXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3/c1-2-14-39(15-3-1)57-37-58(43-19-12-17-40(32-43)38-28-30-60-31-29-38)62-59(61-57)44-20-13-18-41(33-44)52-35-54-50-26-10-11-27-51(50)55(36-56(54)49-25-9-7-23-47(49)52)53-34-42-16-4-5-21-45(42)46-22-6-8-24-48(46)53/h1-37H.
What are the key properties of 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine?
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 787.97 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 118314030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).