10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole

C47H30N4S — CID 90296138

IUPAC10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c4sc5ccccc5c43)c2)cc1
InChIInChI=1S/C47H30N4S/c1-5-16-31(17-6-1)35-28-36(32-18-7-2-8-19-32)30-37(29-35)51-42-39(44-43(51)38-24-13-14-27-41(38)52-44)25-15-26-40(42)47-49-45(33-20-9-3-10-21-33)48-46(50-47)34-22-11-4-12-23-34/h1-30H
InChIKeyZFNRIGYBDHTNRL-UHFFFAOYSA-N
MW682.85 g/mol
LogP12.52
Rot. Bonds6

About 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole

10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole (PubChem CID 90296138) has the molecular formula C47H30N4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
PubChem CID90296138
Molecular FormulaC47H30N4S
Molecular Weight682.85 g/mol
Exact Mass682.22
IUPAC Name10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c4sc5ccccc5c43)c2)cc1
InChIInChI=1S/C47H30N4S/c1-5-16-31(17-6-1)35-28-36(32-18-7-2-8-19-32)30-37(29-35)51-42-39(44-43(51)38-24-13-14-27-41(38)52-44)25-15-26-40(42)47-49-45(33-20-9-3-10-21-33)48-46(50-47)34-22-11-4-12-23-34/h1-30H
InChIKeyZFNRIGYBDHTNRL-UHFFFAOYSA-N
XLogP12.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
CID 90296146
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-4-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946497
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296106
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3,5-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165508
12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946479
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946496
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole
CID 170536810
9-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole
CID 146179615
1,2,3,4,5,6,7,8-octadeuterio-9-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole
CID 170536745
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole (CID 90296138) is 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c4sc5ccccc5c43)c2)cc1.
What is the InChIKey of 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole?
The InChIKey is ZFNRIGYBDHTNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4S/c1-5-16-31(17-6-1)35-28-36(32-18-7-2-8-19-32)30-37(29-35)51-42-39(44-43(51)38-24-13-14-27-41(38)52-44)25-15-26-40(42)47-49-45(33-20-9-3-10-21-33)48-46(50-47)34-22-11-4-12-23-34/h1-30H.
What are the key properties of 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole?
10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole has a molecular weight of 682.85 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 90296138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).