2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine

C58H36N4 — CID 118074662

IUPAC2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4ccc4c(-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)cccc45)cc3)n2)cc#1
InChIInChI=1S/C58H36N4/c1-5-15-41(16-6-1)53-37-54(42-17-7-2-8-18-42)60-57(59-53)45-31-27-39(28-32-45)47-23-13-25-49-50-26-14-24-48(52(50)36-35-51(47)49)40-29-33-46(34-30-40)58-61-55(43-19-9-3-10-20-43)38-56(62-58)44-21-11-4-12-22-44/h1-3,5-11,13-38H
InChIKeyAAFSZATZWWBXPN-UHFFFAOYSA-N
MW788.95 g/mol
LogP14.51
Rot. Bonds8

About 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine

2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 118074662) has the molecular formula C58H36N4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID118074662
Molecular FormulaC58H36N4
Molecular Weight788.95 g/mol
Exact Mass788.29
IUPAC Name2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4ccc4c(-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)cccc45)cc3)n2)cc#1
InChIInChI=1S/C58H36N4/c1-5-15-41(16-6-1)53-37-54(42-17-7-2-8-18-42)60-57(59-53)45-31-27-39(28-32-45)47-23-13-25-49-50-26-14-24-48(52(50)36-35-51(47)49)40-29-33-46(34-30-40)58-61-55(43-19-9-3-10-20-43)38-56(62-58)44-21-11-4-12-22-44/h1-3,5-11,13-38H
InChIKeyAAFSZATZWWBXPN-UHFFFAOYSA-N
XLogP14.51
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

2-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121402218
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
4,6-bis(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 59779601
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
4-[3-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 121338959
4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 168844850
4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine
CID 59722052
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 139304376
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121460855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine (CID 118074662) is 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4ccc4c(-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)cccc45)cc3)n2)cc#1.
What is the InChIKey of 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is AAFSZATZWWBXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4/c1-5-15-41(16-6-1)53-37-54(42-17-7-2-8-18-42)60-57(59-53)45-31-27-39(28-32-45)47-23-13-25-49-50-26-14-24-48(52(50)36-35-51(47)49)40-29-33-46(34-30-40)58-61-55(43-19-9-3-10-20-43)38-56(62-58)44-21-11-4-12-22-44/h1-3,5-11,13-38H.
What are the key properties of 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 788.95 g/mol, XLogP of 14.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-(4-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 118074662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).