12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C57H36N4S — CID 153459604

IUPAC12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)ccc3-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C57H36N4S/c1-5-17-37(18-6-1)43-31-29-41(35-48(43)38-19-7-2-8-20-38)42-30-34-51(49(36-42)57-59-55(39-21-9-3-10-22-39)58-56(60-57)40-23-11-4-12-24-40)61-50-27-15-13-25-44(50)46-32-33-47-45-26-14-16-28-52(45)62-54(47)53(46)61/h1-36H
InChIKeyQWFAPNXXOUCTBE-UHFFFAOYSA-N
MW809.01 g/mol
LogP15.34
Rot. Bonds7

About 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 153459604) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID153459604
Molecular FormulaC57H36N4S
Molecular Weight809.01 g/mol
Exact Mass808.27
IUPAC Name12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)ccc3-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C57H36N4S/c1-5-17-37(18-6-1)43-31-29-41(35-48(43)38-19-7-2-8-20-38)42-30-34-51(49(36-42)57-59-55(39-21-9-3-10-22-39)58-56(60-57)40-23-11-4-12-24-40)61-50-27-15-13-25-44(50)46-32-33-47-45-26-14-16-28-52(45)62-54(47)53(46)61/h1-36H
InChIKeyQWFAPNXXOUCTBE-UHFFFAOYSA-N
XLogP15.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
9-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153176300
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574802
12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 164953755
9-[4-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]carbazole
CID 168831689
10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 153459461
12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole
CID 146280676
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232338
9-[4-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphthalen-1-yl]carbazole
CID 168831657
2-dibenzothiophen-4-yl-9-[2-phenyl-4-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165032572
12-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(2,4-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165397
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-dibenzothiophen-4-ylcarbazole;2-dibenzothiophen-4-yl-9-[2-phenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165033898

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 153459604) is 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)ccc3-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)cc1.
What is the InChIKey of 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is QWFAPNXXOUCTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-5-17-37(18-6-1)43-31-29-41(35-48(43)38-19-7-2-8-20-38)42-30-34-51(49(36-42)57-59-55(39-21-9-3-10-22-39)58-56(60-57)40-23-11-4-12-24-40)61-50-27-15-13-25-44(50)46-32-33-47-45-26-14-16-28-52(45)62-54(47)53(46)61/h1-36H.
What are the key properties of 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 809.01 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 153459604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).