6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine

C54H39N3 — CID 154955581

IUPAC6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine
SMILESCc1c(-c2ccccc2)cccc1-c1cc(-c2cc(-c3ccc(C4=CCCC=C4)cc3)nc(-c3ccccc3)n2)cc(-c2nc3ccccc3c3ccccc23)c1
InChIInChI=1S/C54H39N3/c1-36-45(39-18-7-3-8-19-39)25-15-26-46(36)42-32-43(34-44(33-42)53-49-24-12-11-22-47(49)48-23-13-14-27-50(48)55-53)52-35-51(56-54(57-52)41-20-9-4-10-21-41)40-30-28-38(29-31-40)37-16-5-2-6-17-37/h3-5,7-35H,2,6H2,1H3
InChIKeyXSZWMXLGLINOQT-UHFFFAOYSA-N
MW729.93 g/mol
LogP14.22
Rot. Bonds7

About 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine

6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine (PubChem CID 154955581) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine.

Molecular Properties

Compound Name6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine
PubChem CID154955581
Molecular FormulaC54H39N3
Molecular Weight729.93 g/mol
Exact Mass729.31
IUPAC Name6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine
SMILESCc1c(-c2ccccc2)cccc1-c1cc(-c2cc(-c3ccc(C4=CCCC=C4)cc3)nc(-c3ccccc3)n2)cc(-c2nc3ccccc3c3ccccc23)c1
InChIInChI=1S/C54H39N3/c1-36-45(39-18-7-3-8-19-39)25-15-26-46(36)42-32-43(34-44(33-42)53-49-24-12-11-22-47(49)48-23-13-14-27-50(48)55-53)52-35-51(56-54(57-52)41-20-9-4-10-21-41)40-30-28-38(29-31-40)37-16-5-2-6-17-37/h3-5,7-35H,2,6H2,1H3
InChIKeyXSZWMXLGLINOQT-UHFFFAOYSA-N
XLogP14.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 514.22
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-[3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146548647
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 166831750
2-cyclohexa-1,5-dien-1-yl-14-[3-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246523
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
4-(3-cyclohexa-1,5-dien-1-yl-5-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidine
CID 164945015
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
2-cyclohexa-1,5-dien-1-yl-4-(3-phenylphenyl)quinazoline
CID 142415982
4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine
CID 137381315
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
2-cyclohexa-1,5-dien-1-yl-4-[3-(2-methyl-3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 174327539

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine?
The IUPAC name of 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine (CID 154955581) is 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine.
What is the SMILES notation for 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine?
The canonical SMILES for 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine is Cc1c(-c2ccccc2)cccc1-c1cc(-c2cc(-c3ccc(C4=CCCC=C4)cc3)nc(-c3ccccc3)n2)cc(-c2nc3ccccc3c3ccccc23)c1.
What is the InChIKey of 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine?
The InChIKey is XSZWMXLGLINOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-36-45(39-18-7-3-8-19-39)25-15-26-46(36)42-32-43(34-44(33-42)53-49-24-12-11-22-47(49)48-23-13-14-27-50(48)55-53)52-35-51(56-54(57-52)41-20-9-4-10-21-41)40-30-28-38(29-31-40)37-16-5-2-6-17-37/h3-5,7-35H,2,6H2,1H3.
What are the key properties of 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine?
6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine has a molecular weight of 729.93 g/mol, XLogP of 14.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]-5-(2-methyl-3-phenylphenyl)phenyl]phenanthridine is sourced from PubChem (CID 154955581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).