(4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole

C48H47N3OS — CID 170933149

About (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole

(4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole (PubChem CID 170933149) has the molecular formula C48H47N3OS and a molecular weight of 713.99 g/mol. Its IUPAC name is (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

• Compound Name: (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole
• PubChem CID: 170933149
• Molecular Formula: C48H47N3OS
• Molecular Weight: 713.99 g/mol
• Exact Mass: 713.34
• IUPAC Name: (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole
• SMILES: Cc1cc(Oc2ccc3c4cc(C(C)(C)C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C2=N[C@H](C(c3ccccc3)c3ccccc3)CS2)c1
• InChI: InChI=1S/C48H47N3OS/c1-31-24-34(46-50-41(30-53-46)45(32-14-10-8-11-15-32)33-16-12-9-13-17-33)26-38(25-31)52-37-19-20-39-40-27-35(47(2,3)4)18-21-42(40)51(43(39)29-37)44-28-36(22-23-49-44)48(5,6)7/h8-29,41,45H,30H2,1-7H3/t41-/m0/s1
• InChIKey: YDKDQEGEURAZLJ-RWYGWLOXSA-N
• XLogP: 12.57
• TPSA: 39.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.99
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole?

The IUPAC name of (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole (CID 170933149) is (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole.

What is the SMILES notation for (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole?

The canonical SMILES for (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole is Cc1cc(Oc2ccc3c4cc(C(C)(C)C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C2=N[C@H](C(c3ccccc3)c3ccccc3)CS2)c1.

What is the InChIKey of (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole?

The InChIKey is YDKDQEGEURAZLJ-RWYGWLOXSA-N. The full InChI is InChI=1S/C48H47N3OS/c1-31-24-34(46-50-41(30-53-46)45(32-14-10-8-11-15-32)33-16-12-9-13-17-33)26-38(25-31)52-37-19-20-39-40-27-35(47(2,3)4)18-21-42(40)51(43(39)29-37)44-28-36(22-23-49-44)48(5,6)7/h8-29,41,45H,30H2,1-7H3/t41-/m0/s1.

What are the key properties of (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole?

(4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 713.99 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzhydryl-2-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 170933149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).