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

C45H30N4OS — CID 166961184

IUPAC12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)NC(c3cccc4c3sc3ccccc34)N2)cc1
InChIInChI=1S/C45H30N4OS/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/h1-26,43,45,47H,(H,46,48)
InChIKeyQNNOBZQUANFTQB-UHFFFAOYSA-N
MW674.83 g/mol
LogP11.39
Rot. Bonds4

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

12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 166961184) has the molecular formula C45H30N4OS and a molecular weight of 674.83 g/mol. Its IUPAC name is 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID166961184
Molecular FormulaC45H30N4OS
Molecular Weight674.83 g/mol
Exact Mass674.21
IUPAC Name12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)NC(c3cccc4c3sc3ccccc34)N2)cc1
InChIInChI=1S/C45H30N4OS/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/h1-26,43,45,47H,(H,46,48)
InChIKeyQNNOBZQUANFTQB-UHFFFAOYSA-N
XLogP11.39
TPSA54.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

9-dibenzofuran-4-yl-2-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)carbazole
CID 163636411
12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 145085099
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-yl]carbazole
CID 166962389
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 166961997
2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
24-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 145080034
12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166953083
2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole
CID 166962264
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
15-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-18-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677996
6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132650

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 166961184) is 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is c1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)c3)NC(c3cccc4c3sc3ccccc34)N2)cc1.
What is the InChIKey of 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is QNNOBZQUANFTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4OS/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/h1-26,43,45,47H,(H,46,48).
What are the key properties of 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 674.83 g/mol, XLogP of 11.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 166961184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).