12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole

C46H29N3OS — CID 167200852

IUPAC12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESC1=C(c2ccccc2)N=C(c2cccc3oc4cc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)ccc4c23)NC1c1ccccc1
InChIInChI=1S/C46H29N3OS/c1-3-12-28(13-4-1)37-27-38(29-14-5-2-6-15-29)48-46(47-37)36-18-11-20-40-43(36)35-23-22-30(26-41(35)50-40)49-39-19-9-7-16-31(39)33-24-25-34-32-17-8-10-21-42(32)51-45(34)44(33)49/h1-27,37H,(H,47,48)
InChIKeyIJYKXJXCDFAVCB-UHFFFAOYSA-N
MW671.83 g/mol
LogP12.18
Rot. Bonds4

About 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole

12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167200852) has the molecular formula C46H29N3OS and a molecular weight of 671.83 g/mol. Its IUPAC name is 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID167200852
Molecular FormulaC46H29N3OS
Molecular Weight671.83 g/mol
Exact Mass671.20
IUPAC Name12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESC1=C(c2ccccc2)N=C(c2cccc3oc4cc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)ccc4c23)NC1c1ccccc1
InChIInChI=1S/C46H29N3OS/c1-3-12-28(13-4-1)37-27-38(29-14-5-2-6-15-29)48-46(47-37)36-18-11-20-40-43(36)35-23-22-30(26-41(35)50-40)49-39-19-9-7-16-31(39)33-24-25-34-32-17-8-10-21-42(32)51-45(34)44(33)49/h1-27,37H,(H,47,48)
InChIKeyIJYKXJXCDFAVCB-UHFFFAOYSA-N
XLogP12.18
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 171612078
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;2-phenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 161036897
12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946498
9-[9-(4-phenyl-1,8a-dihydroquinazolin-2-yl)dibenzofuran-3-yl]carbazole
CID 170283279
12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 166495980
15-phenyl-11-[4-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 144969868
12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-a]carbazole;12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-a]carbazole;12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-a]carbazole;12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[2,3-a]carbazole;12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 165043732
9-[9-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole
CID 167200274
9-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)carbazole
CID 146664194
9-[9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzofuran-3-yl]carbazole
CID 169011493
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-1-yl]dibenzofuran-3-yl]carbazole
CID 166962153
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]carbazole
CID 166962570

Frequently Asked Questions

What is the IUPAC name of 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole (CID 167200852) is 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole is C1=C(c2ccccc2)N=C(c2cccc3oc4cc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)ccc4c23)NC1c1ccccc1.
What is the InChIKey of 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is IJYKXJXCDFAVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3OS/c1-3-12-28(13-4-1)37-27-38(29-14-5-2-6-15-29)48-46(47-37)36-18-11-20-40-43(36)35-23-22-30(26-41(35)50-40)49-39-19-9-7-16-31(39)33-24-25-34-32-17-8-10-21-42(32)51-45(34)44(33)49/h1-27,37H,(H,47,48).
What are the key properties of 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 671.83 g/mol, XLogP of 12.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167200852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).