7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole

C63H42N4S — CID 165071133

IUPAC7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2ccc(C3=NC(c4ccc(-c5ccccc5)cc4)NC(c4cc(-c5ccccc5)c(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)c(-c5ccccc5)c4)=N3)cc2)cc1
InChIInChI=1S/C63H42N4S/c1-5-17-41(18-6-1)43-29-33-47(34-30-43)61-64-62(48-35-31-44(32-36-48)42-19-7-2-8-20-42)66-63(65-61)49-37-52(45-21-9-3-10-22-45)60(53(38-49)46-23-11-4-12-24-46)67-56-27-15-13-25-50(56)54-39-55-51-26-14-16-28-58(51)68-59(55)40-57(54)67/h1-40,61H,(H,64,65,66)
InChIKeyWMFYZWCZFVHLMK-UHFFFAOYSA-N
MW887.12 g/mol
LogP16.32
Rot. Bonds8

About 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 165071133) has the molecular formula C63H42N4S and a molecular weight of 887.12 g/mol. Its IUPAC name is 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID165071133
Molecular FormulaC63H42N4S
Molecular Weight887.12 g/mol
Exact Mass886.31
IUPAC Name7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2ccc(C3=NC(c4ccc(-c5ccccc5)cc4)NC(c4cc(-c5ccccc5)c(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)c(-c5ccccc5)c4)=N3)cc2)cc1
InChIInChI=1S/C63H42N4S/c1-5-17-41(18-6-1)43-29-33-47(34-30-43)61-64-62(48-35-31-44(32-36-48)42-19-7-2-8-20-42)66-63(65-61)49-37-52(45-21-9-3-10-22-45)60(53(38-49)46-23-11-4-12-24-46)67-56-27-15-13-25-50(56)54-39-55-51-26-14-16-28-58(51)68-59(55)40-57(54)67/h1-40,61H,(H,64,65,66)
InChIKeyWMFYZWCZFVHLMK-UHFFFAOYSA-N
XLogP16.32
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.12
LogP ≤ 516.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole with MolForge

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Related Compounds

7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 166961463
12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165068336
2,6-di(carbazol-9-yl)-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 153304562
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
9-[2-carbazol-9-yl-4-dibenzothiophen-2-yl-3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 163568640
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
9-[17-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
CID 146664251
3-dibenzothiophen-2-yl-9-[1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]carbazole
CID 163899540
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163940278
7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 146280998

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole (CID 165071133) is 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2ccc(C3=NC(c4ccc(-c5ccccc5)cc4)NC(c4cc(-c5ccccc5)c(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)c(-c5ccccc5)c4)=N3)cc2)cc1.
What is the InChIKey of 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is WMFYZWCZFVHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4S/c1-5-17-41(18-6-1)43-29-33-47(34-30-43)61-64-62(48-35-31-44(32-36-48)42-19-7-2-8-20-42)66-63(65-61)49-37-52(45-21-9-3-10-22-45)60(53(38-49)46-23-11-4-12-24-46)67-56-27-15-13-25-50(56)54-39-55-51-26-14-16-28-58(51)68-59(55)40-57(54)67/h1-40,61H,(H,64,65,66).
What are the key properties of 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole?
7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 887.12 g/mol, XLogP of 16.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 165071133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).