5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole

C61H43N5OS — CID 167043982

IUPAC5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole
SMILESC1=Cc2c(c3cccc(-c4nc(-c5cccc6c5sc5ccccc56)nc(C5CC=C(n6c7ccccc7c7cc8ccccc8cc76)C6=C5C5C=CCCC5O6)n4)c3n2-c2ccccc2)CC1
InChIInChI=1S/C61H43N5OS/c1-2-18-38(19-3-1)65-49-28-10-6-20-39(49)42-24-14-26-46(56(42)65)60-62-59(63-61(64-60)47-27-15-25-43-41-22-9-13-31-54(41)68-58(43)47)45-32-33-51(57-55(45)44-23-8-12-30-53(44)67-57)66-50-29-11-7-21-40(50)48-34-36-16-4-5-17-37(36)35-52(48)66/h1-5,7-11,13-19,21-29,31,33-35,44-45,53H,6,12,20,30,32H2
InChIKeyQYSDXERHPJIACP-UHFFFAOYSA-N
MW894.12 g/mol
LogP15.39
Rot. Bonds5

About 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole

5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole (PubChem CID 167043982) has the molecular formula C61H43N5OS and a molecular weight of 894.12 g/mol. Its IUPAC name is 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole
PubChem CID167043982
Molecular FormulaC61H43N5OS
Molecular Weight894.12 g/mol
Exact Mass893.32
IUPAC Name5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole
SMILESC1=Cc2c(c3cccc(-c4nc(-c5cccc6c5sc5ccccc56)nc(C5CC=C(n6c7ccccc7c7cc8ccccc8cc76)C6=C5C5C=CCCC5O6)n4)c3n2-c2ccccc2)CC1
InChIInChI=1S/C61H43N5OS/c1-2-18-38(19-3-1)65-49-28-10-6-20-39(49)42-24-14-26-46(56(42)65)60-62-59(63-61(64-60)47-27-15-25-43-41-22-9-13-31-54(41)68-58(43)47)45-32-33-51(57-55(45)44-23-8-12-30-53(44)67-57)66-50-29-11-7-21-40(50)48-34-36-16-4-5-17-37(36)35-52(48)66/h1-5,7-11,13-19,21-29,31,33-35,44-45,53H,6,12,20,30,32H2
InChIKeyQYSDXERHPJIACP-UHFFFAOYSA-N
XLogP15.39
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.12
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole with MolForge

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Related Compounds

10-[4-(8-dibenzothiophen-4-yl-3,4-dihydrocarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 139457346
5-[1-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-3-yl]benzo[b]carbazole
CID 164715068
12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163831115
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621664
5-[3-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621277
5-[2-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621086
12-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 146642309
1-(4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534650
5-[4-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)naphthalen-1-yl]benzo[b]carbazole
CID 155450731
7-(4-carbazol-9-ylphenyl)-2-dibenzothiophen-4-yl-4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3-benzothiazole
CID 147485381
12-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 163934459
3-(4-dibenzofuran-2-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170135119

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole (CID 167043982) is 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole is C1=Cc2c(c3cccc(-c4nc(-c5cccc6c5sc5ccccc56)nc(C5CC=C(n6c7ccccc7c7cc8ccccc8cc76)C6=C5C5C=CCCC5O6)n4)c3n2-c2ccccc2)CC1.
What is the InChIKey of 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole?
The InChIKey is QYSDXERHPJIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43N5OS/c1-2-18-38(19-3-1)65-49-28-10-6-20-39(49)42-24-14-26-46(56(42)65)60-62-59(63-61(64-60)47-27-15-25-43-41-22-9-13-31-54(41)68-58(43)47)45-32-33-51(57-55(45)44-23-8-12-30-53(44)67-57)66-50-29-11-7-21-40(50)48-34-36-16-4-5-17-37(36)35-52(48)66/h1-5,7-11,13-19,21-29,31,33-35,44-45,53H,6,12,20,30,32H2.
What are the key properties of 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole?
5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole has a molecular weight of 894.12 g/mol, XLogP of 15.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-dibenzothiophen-4-yl-6-(9-phenyl-5,6-dihydrocarbazol-1-yl)-1,3,5-triazin-2-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 167043982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).