6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine

C58H49N5S — CID 155327098

IUPAC6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3cc(-c4ccc5sc6cncc(C7=NC(c8ccccc8)NC(c8cccc(-c9ccccc9)c8)=N7)c6c5c4)ccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C58H49N5S/c1-57(2,3)42-31-43(58(4,5)6)33-44(32-42)63-49-23-14-13-22-45(49)46-29-39(24-26-50(46)63)40-25-27-51-47(30-40)53-48(34-59-35-52(53)64-51)56-61-54(37-18-11-8-12-19-37)60-55(62-56)41-21-15-20-38(28-41)36-16-9-7-10-17-36/h7-35,54H,1-6H3,(H,60,61,62)
InChIKeyISQKCNVQXSGBKZ-UHFFFAOYSA-N
MW848.13 g/mol
LogP14.97
Rot. Bonds6

About 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine

6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155327098) has the molecular formula C58H49N5S and a molecular weight of 848.13 g/mol. Its IUPAC name is 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID155327098
Molecular FormulaC58H49N5S
Molecular Weight848.13 g/mol
Exact Mass847.37
IUPAC Name6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3cc(-c4ccc5sc6cncc(C7=NC(c8ccccc8)NC(c8cccc(-c9ccccc9)c8)=N7)c6c5c4)ccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C58H49N5S/c1-57(2,3)42-31-43(58(4,5)6)33-44(32-42)63-49-23-14-13-22-45(49)46-29-39(24-26-50(46)63)40-25-27-51-47(30-40)53-48(34-59-35-52(53)64-51)56-61-54(37-18-11-8-12-19-37)60-55(62-56)41-21-15-20-38(28-41)36-16-9-7-10-17-36/h7-35,54H,1-6H3,(H,60,61,62)
InChIKeyISQKCNVQXSGBKZ-UHFFFAOYSA-N
XLogP14.97
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.13
LogP ≤ 514.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

6-(9-phenanthren-9-ylcarbazol-3-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 155327097
6-(9-dibenzofuran-2-ylcarbazol-3-yl)-4-[2-phenyl-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 155327299
6-(4-phenylnaphthalen-1-yl)-4-[2-phenyl-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 155327295
3-dibenzothiophen-2-yl-9-[1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]carbazole
CID 163899540
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
9-[4-(6-dibenzothiophen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-8-phenyldibenzothiophen-2-yl]carbazole
CID 162780279
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
9-(8-phenyldibenzothiophen-2-yl)-2-[6-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555390
9-[3-[4-[2-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole
CID 137128475
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
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379

Frequently Asked Questions

What is the IUPAC name of 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine (CID 155327098) is 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine is CC(C)(C)c1cc(-n2c3ccccc3c3cc(-c4ccc5sc6cncc(C7=NC(c8ccccc8)NC(c8cccc(-c9ccccc9)c8)=N7)c6c5c4)ccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is ISQKCNVQXSGBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49N5S/c1-57(2,3)42-31-43(58(4,5)6)33-44(32-42)63-49-23-14-13-22-45(49)46-29-39(24-26-50(46)63)40-25-27-51-47(30-40)53-48(34-59-35-52(53)64-51)56-61-54(37-18-11-8-12-19-37)60-55(62-56)41-21-15-20-38(28-41)36-16-9-7-10-17-36/h7-35,54H,1-6H3,(H,60,61,62).
What are the key properties of 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine?
6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 848.13 g/mol, XLogP of 14.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155327098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).