2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine

C63H40N4S — CID 166022855

IUPAC2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3ccccc3)c(-c3cnc(-c4cccc5sc6ccc7c(c6c45)C(c4ccccc4)c4ccccc4-7)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
InChIInChI=1S/C63H40N4S/c1-6-19-40(20-7-1)45-33-34-47(41-21-8-2-9-22-41)52(37-45)46-38-53(63-66-61(43-25-12-4-13-26-43)65-62(67-63)44-27-14-5-15-28-44)60(64-39-46)51-31-18-32-54-57(51)59-55(68-54)36-35-50-48-29-16-17-30-49(48)56(58(50)59)42-23-10-3-11-24-42/h1-39,56H
InChIKeyXURKWHNUMUGYNT-UHFFFAOYSA-N
MW885.11 g/mol
LogP16.46
Rot. Bonds8

About 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine

2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166022855) has the molecular formula C63H40N4S and a molecular weight of 885.11 g/mol. Its IUPAC name is 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID166022855
Molecular FormulaC63H40N4S
Molecular Weight885.11 g/mol
Exact Mass884.30
IUPAC Name2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3ccccc3)c(-c3cnc(-c4cccc5sc6ccc7c(c6c45)C(c4ccccc4)c4ccccc4-7)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
InChIInChI=1S/C63H40N4S/c1-6-19-40(20-7-1)45-33-34-47(41-21-8-2-9-22-41)52(37-45)46-38-53(63-66-61(43-25-12-4-13-26-43)65-62(67-63)44-27-14-5-15-28-44)60(64-39-46)51-31-18-32-54-57(51)59-55(68-54)36-35-50-48-29-16-17-30-49(48)56(58(50)59)42-23-10-3-11-24-42/h1-39,56H
InChIKeyXURKWHNUMUGYNT-UHFFFAOYSA-N
XLogP16.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.11
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722
4-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 161097943
2,4-diphenyl-6-[5-phenyl-2-(11-phenyl-11H-fluoreno[3,2-b][1]benzofuran-1-yl)-3-pyridinyl]-1,3,5-triazine
CID 168783650
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
1-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;3-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 161110331
7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 153460156
12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole
CID 139552921
2,4-diphenyl-6-[2-(7-phenyl-7H-fluoreno[4,3-b][1]benzothiol-2-yl)-5-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 167403516
2-[2-(12H-fluoreno[2,1-b][1]benzofuran-12-yl)-5-(2-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167381717
3-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 161104107
9-[4-[4-[4-(9H-fluoren-9-yl)phenyl]-2-phenylphenyl]phenyl]-9H-fluorene
CID 58556035

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine (CID 166022855) is 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2ccc(-c3ccccc3)c(-c3cnc(-c4cccc5sc6ccc7c(c6c45)C(c4ccccc4)c4ccccc4-7)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.
What is the InChIKey of 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is XURKWHNUMUGYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4S/c1-6-19-40(20-7-1)45-33-34-47(41-21-8-2-9-22-41)52(37-45)46-38-53(63-66-61(43-25-12-4-13-26-43)65-62(67-63)44-27-14-5-15-28-44)60(64-39-46)51-31-18-32-54-57(51)59-55(68-54)36-35-50-48-29-16-17-30-49(48)56(58(50)59)42-23-10-3-11-24-42/h1-39,56H.
What are the key properties of 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine?
2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 885.11 g/mol, XLogP of 16.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166022855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).