12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole

C46H27N3OS — CID 146395791

IUPAC12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3c(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cccc34)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)37-27-38(29-14-5-2-6-15-29)48-46(47-37)30-22-23-32-35-18-11-20-40(44(35)50-41(32)26-30)49-39-19-9-7-16-31(39)34-24-25-36-33-17-8-10-21-42(33)51-45(36)43(34)49/h1-27H
InChIKeyUHVSFKSQFTZRRF-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole

12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 146395791) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID146395791
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3c(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cccc34)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)37-27-38(29-14-5-2-6-15-29)48-46(47-37)30-22-23-32-35-18-11-20-40(44(35)50-41(32)26-30)49-39-19-9-7-16-31(39)34-24-25-36-33-17-8-10-21-42(33)51-45(36)43(34)49/h1-27H
InChIKeyUHVSFKSQFTZRRF-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

12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 165165954
12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 166495925
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[2,3-a]carbazole;9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]carbazole;9-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]carbazole;9-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]-2-phenylcarbazole;5-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 158301992
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
12-dibenzofuran-4-yl-11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[2,3-a]carbazole
CID 121385253
12-dibenzofuran-4-yl-11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385260
9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-1-dibenzothiophen-4-ylcarbazole
CID 163852229
12-[9-(4-phenylphenyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170688634
12-(7-dibenzothiophen-4-yldibenzofuran-4-yl)-[1]benzofuro[3,2-a]carbazole
CID 170277042
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]carbazole
CID 146664357
9-(7-dibenzothiophen-3-yldibenzofuran-4-yl)carbazole
CID 170284863

Frequently Asked Questions

What is the IUPAC name of 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (CID 146395791) is 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3c(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cccc34)n2)cc1.
What is the InChIKey of 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is UHVSFKSQFTZRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)37-27-38(29-14-5-2-6-15-29)48-46(47-37)30-22-23-32-35-18-11-20-40(44(35)50-41(32)26-30)49-39-19-9-7-16-31(39)34-24-25-36-33-17-8-10-21-42(33)51-45(36)43(34)49/h1-27H.
What are the key properties of 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]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 12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 146395791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).