5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole

C40H23N3OS — CID 118154172

IUPAC5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)31-23-36(42-40(41-31)30-17-10-16-28-26-14-6-9-20-35(26)45-39(28)30)43-32-18-7-4-15-29(32)37-33(43)22-21-27-25-13-5-8-19-34(25)44-38(27)37/h1-23H
InChIKeyCZNCGZDEYXJXSC-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

About 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole

5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole (PubChem CID 118154172) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
PubChem CID118154172
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)31-23-36(42-40(41-31)30-17-10-16-28-26-14-6-9-20-35(26)45-39(28)30)43-32-18-7-4-15-29(32)37-33(43)22-21-27-25-13-5-8-19-34(25)44-38(27)37/h1-23H
InChIKeyCZNCGZDEYXJXSC-UHFFFAOYSA-N
XLogP11.18
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole;5-[2-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]carbazole;4-[2-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole;3-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 159116407
5-[6-dibenzothiophen-4-yl-4-(3-phenylphenyl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
CID 118154375
5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118154691
5-[2-dibenzofuran-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole;5-[2-dibenzofuran-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]carbazole;4-[2-dibenzofuran-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole;3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 159845664
5-[6-dibenzothiophen-1-yl-4-(4-phenylphenyl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
CID 118154672
5-[2-dibenzofuran-4-yl-6-(4-phenylphenyl)-4-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154029
14-[4-[2-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-[4-(2-dibenzothiophen-4-yl-6-phenyl-4-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(2-dibenzothiophen-4-yl-6-phenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159310143
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole;2-(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-7-yl)-4,6-diphenyl-1,3,5-triazine
CID 161097020
11-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146543268
12-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-5-phenylindolo[3,2-c]carbazole
CID 134168986
21-(2,6-diphenylpyrimidin-4-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635139
9-[3-carbazol-9-yl-5-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]carbazole;2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 161457471

Frequently Asked Questions

What is the IUPAC name of 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole (CID 118154172) is 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole?
The InChIKey is CZNCGZDEYXJXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)31-23-36(42-40(41-31)30-17-10-16-28-26-14-6-9-20-35(26)45-39(28)30)43-32-18-7-4-15-29(32)37-33(43)22-21-27-25-13-5-8-19-34(25)44-38(27)37/h1-23H.
What are the key properties of 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole?
5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole has a molecular weight of 593.71 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 118154172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).