12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C58H34N4S — CID 155160183

IUPAC12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)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)43-32-34-49(54-51(43)42-25-11-16-30-50(42)63-54)62-48-29-15-10-23-39(48)40-31-33-47-52(53(40)62)41-24-9-14-28-46(41)58(47)44-26-12-7-21-37(44)38-22-8-13-27-45(38)58/h1-34H
InChIKeyDXYCWGBBXWKWHC-UHFFFAOYSA-N
MW819.00 g/mol
LogP14.68
Rot. Bonds4

About 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 155160183) has the molecular formula C58H34N4S and a molecular weight of 819.00 g/mol. Its IUPAC name is 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

Compound Name12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
PubChem CID155160183
Molecular FormulaC58H34N4S
Molecular Weight819.00 g/mol
Exact Mass818.25
IUPAC Name12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)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)43-32-34-49(54-51(43)42-25-11-16-30-50(42)63-54)62-48-29-15-10-23-39(48)40-31-33-47-52(53(40)62)41-24-9-14-28-46(41)58(47)44-26-12-7-21-37(44)38-22-8-13-27-45(38)58/h1-34H
InChIKeyDXYCWGBBXWKWHC-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

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
12'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole];ethane
CID 145066280
12'-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 155159191
12'-[4-dibenzothiophen-1-yl-6-(6-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 166875241
12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247208
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-7,7-dimethylindeno[1,2-a]carbazole
CID 130265276
12-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 142355834
12'-[4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247348
12-(2-spiro[9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8(31),9,11,13,15,17(30),18,20,22,24(28),25-pentadecaene-29,9'-fluorene]-10-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 159887373
12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014850
3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481686
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574802

Frequently Asked Questions

What is the IUPAC name of 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The IUPAC name of 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) is 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].
What is the SMILES notation for 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The canonical SMILES for 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)c4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The InChIKey is DXYCWGBBXWKWHC-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)43-32-34-49(54-51(43)42-25-11-16-30-50(42)63-54)62-48-29-15-10-23-39(48)40-31-33-47-52(53(40)62)41-24-9-14-28-46(41)58(47)44-26-12-7-21-37(44)38-22-8-13-27-45(38)58/h1-34H.
What are the key properties of 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]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 12'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 155160183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).