3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine

C47H31N3 — CID 146548653

IUPAC3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H31N3/c1-5-15-32(16-6-1)39-25-14-26-41-45(39)40-28-27-37(30-44(40)48-46(41)34-19-9-3-10-20-34)36-23-13-24-38(29-36)43-31-42(33-17-7-2-8-18-33)49-47(50-43)35-21-11-4-12-22-35/h1-31H
InChIKeyMVOSAYPIGOUAIK-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

About 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine (PubChem CID 146548653) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine.

Molecular Properties

Compound Name3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
PubChem CID146548653
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H31N3/c1-5-15-32(16-6-1)39-25-14-26-41-45(39)40-28-27-37(30-44(40)48-46(41)34-19-9-3-10-20-34)36-23-13-24-38(29-36)43-31-42(33-17-7-2-8-18-33)49-47(50-43)35-21-11-4-12-22-35/h1-31H
InChIKeyMVOSAYPIGOUAIK-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.18
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

3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146548561
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6-(4-phenylphenyl)phenanthridine
CID 146548262
3-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 146548563
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
3-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine;3-[4-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 158712117
3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]-6,10-diphenylphenanthridine;3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-6,10-diphenylphenanthridine;6,10-diphenyl-3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenanthridine
CID 157389008
6,10-diphenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenanthridine
CID 146548609
[4-[4-[4-(6,10-diphenylphenanthridin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-diphenylphosphane
CID 163523054
2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549212

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine?
The IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine (CID 146548653) is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine.
What is the SMILES notation for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine?
The canonical SMILES for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine is c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cccc(-c6ccccc6)c45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine?
The InChIKey is MVOSAYPIGOUAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-5-15-32(16-6-1)39-25-14-26-41-45(39)40-28-27-37(30-44(40)48-46(41)34-19-9-3-10-20-34)36-23-13-24-38(29-36)43-31-42(33-17-7-2-8-18-33)49-47(50-43)35-21-11-4-12-22-35/h1-31H.
What are the key properties of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine?
3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine is sourced from PubChem (CID 146548653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).