2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine

C58H42N4 — CID 130440101

IUPAC2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine
SMILESC/C(=C\C=C(/C)c1cccc2c1ccc1c(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cccc12)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C58H42N4/c1-39(29-30-40(2)57-59-53(42-17-7-3-8-18-42)37-54(60-57)43-19-9-4-10-20-43)47-25-15-27-49-50-28-16-26-48(52(50)36-35-51(47)49)41-31-33-46(34-32-41)58-61-55(44-21-11-5-12-22-44)38-56(62-58)45-23-13-6-14-24-45/h3-38H,1-2H3/b39-29+,40-30+
InChIKeyIJFYKOSMEJFUGO-NXRKLTDKSA-N
MW795.00 g/mol
LogP15.08
Rot. Bonds9

About 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine

2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 130440101) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID130440101
Molecular FormulaC58H42N4
Molecular Weight795.00 g/mol
Exact Mass794.34
IUPAC Name2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine
SMILESC/C(=C\C=C(/C)c1cccc2c1ccc1c(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cccc12)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C58H42N4/c1-39(29-30-40(2)57-59-53(42-17-7-3-8-18-42)37-54(60-57)43-19-9-4-10-20-43)47-25-15-27-49-50-28-16-26-48(52(50)36-35-51(47)49)41-31-33-46(34-32-41)58-61-55(44-21-11-5-12-22-44)38-56(62-58)45-23-13-6-14-24-45/h3-38H,1-2H3/b39-29+,40-30+
InChIKeyIJFYKOSMEJFUGO-NXRKLTDKSA-N
XLogP15.08
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]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
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
4,6-dimethyl-2-[3-[2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]pyrimidine
CID 166057473
4-[3-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 121338959
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine (CID 130440101) is 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine is C/C(=C\C=C(/C)c1cccc2c1ccc1c(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cccc12)c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is IJFYKOSMEJFUGO-NXRKLTDKSA-N. The full InChI is InChI=1S/C58H42N4/c1-39(29-30-40(2)57-59-53(42-17-7-3-8-18-42)37-54(60-57)43-19-9-4-10-20-43)47-25-15-27-49-50-28-16-26-48(52(50)36-35-51(47)49)41-31-33-46(34-32-41)58-61-55(44-21-11-5-12-22-44)38-56(62-58)45-23-13-6-14-24-45/h3-38H,1-2H3/b39-29+,40-30+.
What are the key properties of 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 795.00 g/mol, XLogP of 15.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 130440101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).