5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole

C46H27N3OS — CID 146541929

IUPAC5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3c4ccc4c3c3ccccc3n4-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)37-27-38(48-46(47-37)29-14-5-2-6-15-29)35-19-11-18-33-34-24-25-40-43(45(34)51-44(33)35)36-17-7-9-20-39(36)49(40)30-22-23-32-31-16-8-10-21-41(31)50-42(32)26-30/h1-27H
InChIKeyNAVNMZUTCWGJEO-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole

5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 146541929) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID146541929
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3c4ccc4c3c3ccccc3n4-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)37-27-38(48-46(47-37)29-14-5-2-6-15-29)35-19-11-18-33-34-24-25-40-43(45(34)51-44(33)35)36-17-7-9-20-39(36)49(40)30-22-23-32-31-16-8-10-21-41(31)50-42(32)26-30/h1-27H
InChIKeyNAVNMZUTCWGJEO-UHFFFAOYSA-N
XLogP12.84
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118154691
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130231214
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
9-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]-4-phenylcarbazole
CID 166953278
9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014621
2-dibenzofuran-2-yl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;2-dibenzofuran-3-yl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;5-phenyl-11-(3-phenylisoquinolin-1-yl)-[1]benzothiolo[3,2-c]carbazole;5-phenyl-11-(4-phenylquinolin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 158009782
9-dibenzofuran-2-yl-4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 139556117
5-[2-dibenzofuran-4-yl-6-(4-phenylphenyl)-4-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154029
5-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 170253940
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[2,3-a]carbazole;5-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-c]carbazole;5-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 159569396
5-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 161186083

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole (CID 146541929) is 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cc(-c3cccc4c3sc3c4ccc4c3c3ccccc3n4-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is NAVNMZUTCWGJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)37-27-38(48-46(47-37)29-14-5-2-6-15-29)35-19-11-18-33-34-24-25-40-43(45(34)51-44(33)35)36-17-7-9-20-39(36)49(40)30-22-23-32-31-16-8-10-21-41(31)50-42(32)26-30/h1-27H.
What are the key properties of 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole?
5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 669.81 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 146541929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).