2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole

C68H48N6S — CID 139545102

About 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole

2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 139545102) has the molecular formula C68H48N6S and a molecular weight of 981.24 g/mol. Its IUPAC name is 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 139545102
• Molecular Formula: C68H48N6S
• Molecular Weight: 981.24 g/mol
• Exact Mass: 980.37
• IUPAC Name: 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)cc3)c2-c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C68H48N6S/c1-41-19-31-59-54(35-41)55-36-42(2)20-32-60(55)73(59)50-27-23-45(24-28-50)52-39-49(67-71-65(47-13-7-5-8-14-47)70-66(72-67)48-15-9-6-10-16-48)40-53(64(52)68-69-58-17-11-12-18-63(58)75-68)46-25-29-51(30-26-46)74-61-33-21-43(3)37-56(61)57-38-44(4)22-34-62(57)74/h5-40H,1-4H3
• InChIKey: JXAVYRYRKBDJKJ-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.24
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole (CID 139545102) is 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)cc3)c2-c2nc3ccccc3s2)cc1.

What is the InChIKey of 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole?

The InChIKey is JXAVYRYRKBDJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N6S/c1-41-19-31-59-54(35-41)55-36-42(2)20-32-60(55)73(59)50-27-23-45(24-28-50)52-39-49(67-71-65(47-13-7-5-8-14-47)70-66(72-67)48-15-9-6-10-16-48)40-53(64(52)68-69-58-17-11-12-18-63(58)75-68)46-25-29-51(30-26-46)74-61-33-21-43(3)37-56(61)57-38-44(4)22-34-62(57)74/h5-40H,1-4H3.

What are the key properties of 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole?

2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 981.24 g/mol, XLogP of 17.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139545102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).