2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline

C47H29N3S — CID 154949646

IUPAC2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5cnc6ccc7ccccc7c6c5)cc5c4sc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C47H29N3S/c1-3-11-30(12-4-1)31-19-21-33(22-20-31)43-28-44(50-47(49-43)34-14-5-2-6-15-34)41-26-35(25-40-38-17-9-10-18-45(38)51-46(40)41)36-27-39-37-16-8-7-13-32(37)23-24-42(39)48-29-36/h1-29H
InChIKeyGFMRGYVQDNKPML-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline

2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline (PubChem CID 154949646) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline.

Molecular Properties

Compound Name2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline
PubChem CID154949646
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5cnc6ccc7ccccc7c6c5)cc5c4sc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C47H29N3S/c1-3-11-30(12-4-1)31-19-21-33(22-20-31)43-28-44(50-47(49-43)34-14-5-2-6-15-34)41-26-35(25-40-38-17-9-10-18-45(38)51-46(40)41)36-27-39-37-16-8-7-13-32(37)23-24-42(39)48-29-36/h1-29H
InChIKeyGFMRGYVQDNKPML-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
CID 149123811
4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 153289591
2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171583486
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[h]quinoline
CID 154949556
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171582942
2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 153084014
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
CID 142491094

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline?
The IUPAC name of 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline (CID 154949646) is 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline.
What is the SMILES notation for 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline?
The canonical SMILES for 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline is c1ccc(-c2ccc(-c3cc(-c4cc(-c5cnc6ccc7ccccc7c6c5)cc5c4sc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline?
The InChIKey is GFMRGYVQDNKPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-11-30(12-4-1)31-19-21-33(22-20-31)43-28-44(50-47(49-43)34-14-5-2-6-15-34)41-26-35(25-40-38-17-9-10-18-45(38)51-46(40)41)36-27-39-37-16-8-7-13-32(37)23-24-42(39)48-29-36/h1-29H.
What are the key properties of 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline?
2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline is sourced from PubChem (CID 154949646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).