5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole

C57H34N4S — CID 155039195

IUPAC5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5sc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C57H34N4S/c1-2-15-35(16-3-1)36-20-14-21-40(31-36)55-58-56(60-57(59-55)48-33-39-19-6-7-22-41(39)42-23-8-9-24-43(42)48)46-29-30-50(54-53(46)45-26-11-13-28-52(45)62-54)61-49-27-12-10-25-44(49)47-32-37-17-4-5-18-38(37)34-51(47)61/h1-34H
InChIKeyMBLCBPLWVQXLJL-UHFFFAOYSA-N
MW806.99 g/mol
LogP15.46
Rot. Bonds5

About 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole

5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole (PubChem CID 155039195) has the molecular formula C57H34N4S and a molecular weight of 806.99 g/mol. Its IUPAC name is 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
PubChem CID155039195
Molecular FormulaC57H34N4S
Molecular Weight806.99 g/mol
Exact Mass806.25
IUPAC Name5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5sc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C57H34N4S/c1-2-15-35(16-3-1)36-20-14-21-40(31-36)55-58-56(60-57(59-55)48-33-39-19-6-7-22-41(39)42-23-8-9-24-43(42)48)46-29-30-50(54-53(46)45-26-11-13-28-52(45)62-54)61-49-27-12-10-25-44(49)47-32-37-17-4-5-18-38(37)34-51(47)61/h1-34H
InChIKeyMBLCBPLWVQXLJL-UHFFFAOYSA-N
XLogP15.46
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.99
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155474735
5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621951
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
5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155474737
5-[1-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155039621
5-[2-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621131
5-[2-dibenzothiophen-4-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475141
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500190
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-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699331
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621257
5-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]benzo[b]carbazole
CID 163929950

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole (CID 155039195) is 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole is c1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5sc6ccccc6c45)n3)c2)cc1.
What is the InChIKey of 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole?
The InChIKey is MBLCBPLWVQXLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4S/c1-2-15-35(16-3-1)36-20-14-21-40(31-36)55-58-56(60-57(59-55)48-33-39-19-6-7-22-41(39)42-23-8-9-24-43(42)48)46-29-30-50(54-53(46)45-26-11-13-28-52(45)62-54)61-49-27-12-10-25-44(49)47-32-37-17-4-5-18-38(37)34-51(47)61/h1-34H.
What are the key properties of 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole?
5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole has a molecular weight of 806.99 g/mol, XLogP of 15.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole is sourced from PubChem (CID 155039195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).