9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole

C46H29N3S — CID 121289872

IUPAC9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C46H29N3S/c1-3-14-30(15-4-1)40-29-41(31-16-5-2-6-17-31)48-46(47-40)33-19-13-18-32(26-33)38-27-34(28-39-37-22-9-12-25-44(37)50-45(38)39)49-42-23-10-7-20-35(42)36-21-8-11-24-43(36)49/h1-29H
InChIKeySSRXFCFZRQCPBD-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole

9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole (PubChem CID 121289872) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
PubChem CID121289872
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C46H29N3S/c1-3-14-30(15-4-1)40-29-41(31-16-5-2-6-17-31)48-46(47-40)33-19-13-18-32(26-33)38-27-34(28-39-37-22-9-12-25-44(37)50-45(38)39)49-42-23-10-7-20-35(42)36-21-8-11-24-43(36)49/h1-29H
InChIKeySSRXFCFZRQCPBD-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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Related Compounds

9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225566
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 130265782
9-[4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]dibenzothiophen-2-yl]carbazole;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-2-yl]carbazole;9-[4-[3-(2,4,6-triphenylpyrimidin-5-yl)phenyl]dibenzothiophen-2-yl]carbazole
CID 159932650
4-(4,6-diphenylpyrimidin-2-yl)-9-[4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 139556200
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 158853186
7,7-dimethyl-5-[4-(2-phenylquinazolin-4-yl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole;5-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 158781059
2-(2-carbazol-9-yldibenzothiophen-4-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-(2-carbazol-9-yldibenzothiophen-4-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159774163
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-naphthalen-1-ylcarbazole
CID 130265385
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
9-[4-(4-phenylquinolin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225578
9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 160903722
9-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]carbazole
CID 170228490

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole?
The IUPAC name of 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole (CID 121289872) is 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole?
The canonical SMILES for 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc(-n5c6ccccc6c6ccccc65)cc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole?
The InChIKey is SSRXFCFZRQCPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-14-30(15-4-1)40-29-41(31-16-5-2-6-17-31)48-46(47-40)33-19-13-18-32(26-33)38-27-34(28-39-37-22-9-12-25-44(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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole?
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 121289872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).