4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole

C63H40N4S — CID 153460032

IUPAC4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3-c3cccc4c3sc3cc5c6ccccc6n(-c6ccccc6)c5cc34)n2)cc1
InChIInChI=1S/C63H40N4S/c1-6-20-41(21-7-1)47-31-18-32-48(42-22-8-2-9-23-42)59(47)45-36-37-49(55(38-45)63-65-61(43-24-10-3-11-25-43)64-62(66-63)44-26-12-4-13-27-44)51-33-19-34-52-54-39-57-53(40-58(54)68-60(51)52)50-30-16-17-35-56(50)67(57)46-28-14-5-15-29-46/h1-40H
InChIKeyRBRLBWFKNOOVGE-UHFFFAOYSA-N
MW885.11 g/mol
LogP17.01
Rot. Bonds8

About 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole

4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole (PubChem CID 153460032) has the molecular formula C63H40N4S and a molecular weight of 885.11 g/mol. Its IUPAC name is 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
PubChem CID153460032
Molecular FormulaC63H40N4S
Molecular Weight885.11 g/mol
Exact Mass884.30
IUPAC Name4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3-c3cccc4c3sc3cc5c6ccccc6n(-c6ccccc6)c5cc34)n2)cc1
InChIInChI=1S/C63H40N4S/c1-6-20-41(21-7-1)47-31-18-32-48(42-22-8-2-9-23-42)59(47)45-36-37-49(55(38-45)63-65-61(43-24-10-3-11-25-43)64-62(66-63)44-26-12-4-13-27-44)51-33-19-34-52-54-39-57-53(40-58(54)68-60(51)52)50-30-16-17-35-56(50)67(57)46-28-14-5-15-29-46/h1-40H
InChIKeyRBRLBWFKNOOVGE-UHFFFAOYSA-N
XLogP17.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.11
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153460421
6-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;7-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 157321700
3-[2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154602092
8-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 153459919
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154601885
9-phenyl-2-[2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]phenyl]carbazole
CID 170192315
1-[4-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153459585
2-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153459818
10-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole;11-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 159662638
3-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602240
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 153460253
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 153460053

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole (CID 153460032) is 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3-c3cccc4c3sc3cc5c6ccccc6n(-c6ccccc6)c5cc34)n2)cc1.
What is the InChIKey of 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is RBRLBWFKNOOVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4S/c1-6-20-41(21-7-1)47-31-18-32-48(42-22-8-2-9-23-42)59(47)45-36-37-49(55(38-45)63-65-61(43-24-10-3-11-25-43)64-62(66-63)44-26-12-4-13-27-44)51-33-19-34-52-54-39-57-53(40-58(54)68-60(51)52)50-30-16-17-35-56(50)67(57)46-28-14-5-15-29-46/h1-40H.
What are the key properties of 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?
4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 885.11 g/mol, XLogP of 17.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 153460032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).