9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole

C51H32N4OS — CID 166962394

IUPAC9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3cccc4sc5cccc(-c6cccc7c6oc6c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cccc67)c5c34)C2C=C1
InChIInChI=1S/C51H32N4OS/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-12-24-38-37-23-11-22-36(47(37)56-48(38)39)35-21-13-29-43-45(35)46-42(28-14-30-44(46)57-43)55-40-26-9-7-19-33(40)34-20-8-10-27-41(34)55/h1-30,33,40H
InChIKeyLBRVDIGPFFPCSQ-UHFFFAOYSA-N
MW748.91 g/mol
LogP13.54
Rot. Bonds5

About 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole

9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole (PubChem CID 166962394) has the molecular formula C51H32N4OS and a molecular weight of 748.91 g/mol. Its IUPAC name is 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole
PubChem CID166962394
Molecular FormulaC51H32N4OS
Molecular Weight748.91 g/mol
Exact Mass748.23
IUPAC Name9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3cccc4sc5cccc(-c6cccc7c6oc6c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cccc67)c5c34)C2C=C1
InChIInChI=1S/C51H32N4OS/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-12-24-38-37-23-11-22-36(47(37)56-48(38)39)35-21-13-29-43-45(35)46-42(28-14-30-44(46)57-43)55-40-26-9-7-19-33(40)34-20-8-10-27-41(34)55/h1-30,33,40H
InChIKeyLBRVDIGPFFPCSQ-UHFFFAOYSA-N
XLogP13.54
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
CID 170086538
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole
CID 166962602
4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978702
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
CID 169010957
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]carbazole
CID 166952899
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059
2-dibenzofuran-4-yl-4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155079038
2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137496730
9-[2-(4a,9a-dihydrocarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 163606188
2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 164797297
7-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-(4-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163915782

Frequently Asked Questions

What is the IUPAC name of 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole?
The IUPAC name of 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole (CID 166962394) is 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole is C1=CC2c3ccccc3N(c3cccc4sc5cccc(-c6cccc7c6oc6c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cccc67)c5c34)C2C=C1.
What is the InChIKey of 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole?
The InChIKey is LBRVDIGPFFPCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4OS/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-12-24-38-37-23-11-22-36(47(37)56-48(38)39)35-21-13-29-43-45(35)46-42(28-14-30-44(46)57-43)55-40-26-9-7-19-33(40)34-20-8-10-27-41(34)55/h1-30,33,40H.
What are the key properties of 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole?
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole has a molecular weight of 748.91 g/mol, XLogP of 13.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 166962394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).