2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol

C57H36N4OS — CID 167403642

IUPAC2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol
SMILESSc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1-c1ccccc1
InChIInChI=1S/C57H36N4OS/c63-53-27-15-12-22-42(53)39-29-31-50-48(32-39)43-23-10-13-25-49(43)61(50)54-46(36-16-4-1-5-17-36)33-41(34-47(54)37-18-6-2-7-19-37)57-59-55(38-20-8-3-9-21-38)58-56(60-57)40-28-30-45-44-24-11-14-26-51(44)62-52(45)35-40/h1-35,63H
InChIKeyLCXPZWPIMBYJRF-UHFFFAOYSA-N
MW825.01 g/mol
LogP15.16
Rot. Bonds7

About 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol

2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol (PubChem CID 167403642) has the molecular formula C57H36N4OS and a molecular weight of 825.01 g/mol. Its IUPAC name is 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol.

Molecular Properties

Compound Name2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol
PubChem CID167403642
Molecular FormulaC57H36N4OS
Molecular Weight825.01 g/mol
Exact Mass824.26
IUPAC Name2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol
SMILESSc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1-c1ccccc1
InChIInChI=1S/C57H36N4OS/c63-53-27-15-12-22-42(53)39-29-31-50-48(32-39)43-23-10-13-25-49(43)61(50)54-46(36-16-4-1-5-17-36)33-41(34-47(54)37-18-6-2-7-19-37)57-59-55(38-20-8-3-9-21-38)58-56(60-57)40-28-30-45-44-24-11-14-26-51(44)62-52(45)35-40/h1-35,63H
InChIKeyLCXPZWPIMBYJRF-UHFFFAOYSA-N
XLogP15.16
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.01
LogP ≤ 515.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-carbazol-9-yl-9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280367
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
CID 153301207
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[2,3-b]carbazole
CID 146280840
3,6-ditert-butyl-9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazole
CID 146281036
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole
CID 146280449
9-[4-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-phenylcarbazole
CID 146280771
7-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 146280819
3-dibenzofuran-3-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 164954379
3-dibenzofuran-3-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 165007385
3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-1-yl)carbazole
CID 177129529
4-dibenzofuran-3-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 163494114
24-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
CID 147840992

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol?
The IUPAC name of 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol (CID 167403642) is 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol.
What is the SMILES notation for 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol?
The canonical SMILES for 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol is Sc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1-c1ccccc1.
What is the InChIKey of 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol?
The InChIKey is LCXPZWPIMBYJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4OS/c63-53-27-15-12-22-42(53)39-29-31-50-48(32-39)43-23-10-13-25-49(43)61(50)54-46(36-16-4-1-5-17-36)33-41(34-47(54)37-18-6-2-7-19-37)57-59-55(38-20-8-3-9-21-38)58-56(60-57)40-28-30-45-44-24-11-14-26-51(44)62-52(45)35-40/h1-35,63H.
What are the key properties of 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol?
2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol has a molecular weight of 825.01 g/mol, XLogP of 15.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol is sourced from PubChem (CID 167403642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).