5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]

C58H34N4S — CID 155160175

IUPAC5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C58H34N4S/c1-3-17-35(18-4-1)55-59-56(36-19-5-2-6-20-36)61-57(60-55)42-31-32-50(54-53(42)41-25-11-16-30-52(41)63-54)62-49-29-15-10-24-40(49)44-33-43-39-23-9-14-28-47(39)58(48(43)34-51(44)62)45-26-12-7-21-37(45)38-22-8-13-27-46(38)58/h1-34H
InChIKeyTZLWHVLVSIGFEO-UHFFFAOYSA-N
MW819.00 g/mol
LogP14.68
Rot. Bonds4

About 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]

5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] (PubChem CID 155160175) has the molecular formula C58H34N4S and a molecular weight of 819.00 g/mol. Its IUPAC name is 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole].

Molecular Properties

Compound Name5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
PubChem CID155160175
Molecular FormulaC58H34N4S
Molecular Weight819.00 g/mol
Exact Mass818.25
IUPAC Name5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C58H34N4S/c1-3-17-35(18-4-1)55-59-56(36-19-5-2-6-20-36)61-57(60-55)42-31-32-50(54-53(42)41-25-11-16-30-52(41)63-54)62-49-29-15-10-24-40(49)44-33-43-39-23-9-14-28-47(39)58(48(43)34-51(44)62)45-26-12-7-21-37(45)38-22-8-13-27-46(38)58/h1-34H
InChIKeyTZLWHVLVSIGFEO-UHFFFAOYSA-N
XLogP14.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.00
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 155160183
2-carbazol-9-yl-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11-phenylindolo[3,2-b]carbazole
CID 155158863
5-[1-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155039621
11-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
CID 155160182
5'-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 162362854
5-[4-dibenzothiophen-1-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 130327255
3-[9-[4-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 154602202
2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 167378774
5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155039195
5-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 165154807
5'-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 155159192
5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155475301

Frequently Asked Questions

What is the IUPAC name of 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The IUPAC name of 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] (CID 155160175) is 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole].
What is the SMILES notation for 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The canonical SMILES for 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)c4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The InChIKey is TZLWHVLVSIGFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S/c1-3-17-35(18-4-1)55-59-56(36-19-5-2-6-20-36)61-57(60-55)42-31-32-50(54-53(42)41-25-11-16-30-52(41)63-54)62-49-29-15-10-24-40(49)44-33-43-39-23-9-14-28-47(39)58(48(43)34-51(44)62)45-26-12-7-21-37(45)38-22-8-13-27-46(38)58/h1-34H.
What are the key properties of 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] has a molecular weight of 819.00 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole] is sourced from PubChem (CID 155160175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).