2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole

C54H60N4S — CID 155651664

About 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole

2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole (PubChem CID 155651664) has the molecular formula C54H60N4S and a molecular weight of 797.17 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole
• PubChem CID: 155651664
• Molecular Formula: C54H60N4S
• Molecular Weight: 797.17 g/mol
• Exact Mass: 796.45
• IUPAC Name: 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1ccc(-c2ccnc(-n3c4ccccc4c4ccc(Sc5cc(N6C=CN(c7cc(C(C)(C)C)cc(C(C)(C)C)c7)C6)cc(C(C)(C)C)c5)cc43)c2)cc1
• InChI: InChI=1S/C54H60N4S/c1-51(2,3)38-19-17-36(18-20-38)37-23-24-55-50(27-37)58-48-16-14-13-15-46(48)47-22-21-44(34-49(47)58)59-45-32-41(54(10,11)12)31-43(33-45)57-26-25-56(35-57)42-29-39(52(4,5)6)28-40(30-42)53(7,8)9/h13-34H,35H2,1-12H3
• InChIKey: GTHPGTYNNSHSAT-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 24.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.17
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole (CID 155651664) is 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole is CC(C)(C)c1ccc(-c2ccnc(-n3c4ccccc4c4ccc(Sc5cc(N6C=CN(c7cc(C(C)(C)C)cc(C(C)(C)C)c7)C6)cc(C(C)(C)C)c5)cc43)c2)cc1.

What is the InChIKey of 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole?

The InChIKey is GTHPGTYNNSHSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N4S/c1-51(2,3)38-19-17-36(18-20-38)37-23-24-55-50(27-37)58-48-16-14-13-15-46(48)47-22-21-44(34-49(47)58)59-45-32-41(54(10,11)12)31-43(33-45)57-26-25-56(35-57)42-29-39(52(4,5)6)28-40(30-42)53(7,8)9/h13-34H,35H2,1-12H3.

What are the key properties of 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole?

2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole has a molecular weight of 797.17 g/mol, XLogP of 14.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]sulfanyl-9-[4-(4-tert-butylphenyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 155651664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).