12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

C45H26N4OS — CID 166953083

IUPAC12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-2-12-27(13-3-1)43-46-44(48-45(47-43)36-20-11-19-35-32-18-6-9-23-39(32)51-42(35)36)28-14-10-15-29(26-28)49-37-21-7-4-16-30(37)33-24-25-34-31-17-5-8-22-38(31)50-41(34)40(33)49/h1-26H
InChIKeyFRCMVHFFXHVBGP-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.24
Rot. Bonds4

About 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 166953083) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID166953083
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C45H26N4OS/c1-2-12-27(13-3-1)43-46-44(48-45(47-43)36-20-11-19-35-32-18-6-9-23-39(32)51-42(35)36)28-14-10-15-29(26-28)49-37-21-7-4-16-30(37)33-24-25-34-31-17-5-8-22-38(31)50-41(34)40(33)49/h1-26H
InChIKeyFRCMVHFFXHVBGP-UHFFFAOYSA-N
XLogP12.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 165076268
1-(4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534650
1-[2-(4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole
CID 168807647
12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 157438203
1-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 130191498
9-[8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
CID 166953128
3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 166952314
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-[3-(3-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165560
11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole
CID 163656240
9-[4-(5-carbazol-9-yl-20-oxa-9-thiapentacyclo[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)-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[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;9-[7-(4,6-diphenyl-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 158164739
3-[8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 158230973
12-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[2,3-a]carbazole;12-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[2,3-a]carbazole;12-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-a]carbazole;12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[2,3-a]carbazole;12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164989831

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 166953083) is 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is FRCMVHFFXHVBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-2-12-27(13-3-1)43-46-44(48-45(47-43)36-20-11-19-35-32-18-6-9-23-39(32)51-42(35)36)28-14-10-15-29(26-28)49-37-21-7-4-16-30(37)33-24-25-34-31-17-5-8-22-38(31)50-41(34)40(33)49/h1-26H.
What are the key properties of 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 670.80 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 166953083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).