9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole

C46H29N3S — CID 129225560

IUPAC9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C46H29N3S/c1-3-14-30(15-4-1)32-18-13-19-33(26-32)41-29-40(31-16-5-2-6-17-31)47-46(48-41)39-28-34(27-38-37-22-9-12-25-44(37)50-45(38)39)49-42-23-10-7-20-35(42)36-21-8-11-24-43(36)49/h1-29H
InChIKeyYQIAVGQZRLMSFD-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole

9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole (PubChem CID 129225560) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole
PubChem CID129225560
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C46H29N3S/c1-3-14-30(15-4-1)32-18-13-19-33(26-32)41-29-40(31-16-5-2-6-17-31)47-46(48-41)39-28-34(27-38-37-22-9-12-25-44(37)50-45(38)39)49-42-23-10-7-20-35(42)36-21-8-11-24-43(36)49/h1-29H
InChIKeyYQIAVGQZRLMSFD-UHFFFAOYSA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole?
The IUPAC name of 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole (CID 129225560) is 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole?
The canonical SMILES for 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole?
The InChIKey is YQIAVGQZRLMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-14-30(15-4-1)32-18-13-19-33(26-32)41-29-40(31-16-5-2-6-17-31)47-46(48-41)39-28-34(27-38-37-22-9-12-25-44(37)50-45(38)39)49-42-23-10-7-20-35(42)36-21-8-11-24-43(36)49/h1-29H.
What are the key properties of 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole?
9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole has a molecular weight of 655.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 129225560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).