2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole

C45H30N6S3 — CID 139660511

About 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole

2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole (PubChem CID 139660511) has the molecular formula C45H30N6S3 and a molecular weight of 750.98 g/mol. Its IUPAC name is 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
• PubChem CID: 139660511
• Molecular Formula: C45H30N6S3
• Molecular Weight: 750.98 g/mol
• Exact Mass: 750.17
• IUPAC Name: 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
• SMILES: Cc1cc(-c2nc3ccccc3s2)ccc1-c1nc(-c2ccc(-c3nc4ccccc4s3)cc2C)nc(-c2ccc(-c3nc4ccccc4s3)cc2C)n1
• InChI: InChI=1S/C45H30N6S3/c1-25-22-28(43-46-34-10-4-7-13-37(34)52-43)16-19-31(25)40-49-41(32-20-17-29(23-26(32)2)44-47-35-11-5-8-14-38(35)53-44)51-42(50-40)33-21-18-30(24-27(33)3)45-48-36-12-6-9-15-39(36)54-45/h4-24H,1-3H3
• InChIKey: PILRGVNIOBOKIA-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 77.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.98
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole (CID 139660511) is 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole is Cc1cc(-c2nc3ccccc3s2)ccc1-c1nc(-c2ccc(-c3nc4ccccc4s3)cc2C)nc(-c2ccc(-c3nc4ccccc4s3)cc2C)n1.

What is the InChIKey of 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole?

The InChIKey is PILRGVNIOBOKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6S3/c1-25-22-28(43-46-34-10-4-7-13-37(34)52-43)16-19-31(25)40-49-41(32-20-17-29(23-26(32)2)44-47-35-11-5-8-14-38(35)53-44)51-42(50-40)33-21-18-30(24-27(33)3)45-48-36-12-6-9-15-39(36)54-45/h4-24H,1-3H3.

What are the key properties of 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole?

2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole has a molecular weight of 750.98 g/mol, XLogP of 12.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 139660511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).