(4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole

C58H58N4S — CID 170934354

About (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole

(4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole (PubChem CID 170934354) has the molecular formula C58H58N4S and a molecular weight of 843.20 g/mol. Its IUPAC name is (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

• Compound Name: (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole
• PubChem CID: 170934354
• Molecular Formula: C58H58N4S
• Molecular Weight: 843.20 g/mol
• Exact Mass: 842.44
• IUPAC Name: (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole
• SMILES: Cc1ccc2c(c1)C(C)(C)c1cc3c4cc(C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3cc1N2c1cc(C2=N[C@H](C(c3ccccc3)c3ccccc3)CS2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C58H58N4S/c1-36-21-23-49-44(27-36)45-33-47-52(34-51(45)62(49)53-32-41(25-26-59-53)56(3,4)5)61(50-24-22-37(2)28-46(50)58(47,9)10)43-30-40(29-42(31-43)57(6,7)8)55-60-48(35-63-55)54(38-17-13-11-14-18-38)39-19-15-12-16-20-39/h11-34,48,54H,35H2,1-10H3/t48-/m0/s1
• InChIKey: ZGNWTXAXKNNNPX-DYVQZXGMSA-N
• XLogP: 15.19
• TPSA: 33.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.20
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole?

The IUPAC name of (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole (CID 170934354) is (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole.

What is the SMILES notation for (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole?

The canonical SMILES for (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole is Cc1ccc2c(c1)C(C)(C)c1cc3c4cc(C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3cc1N2c1cc(C2=N[C@H](C(c3ccccc3)c3ccccc3)CS2)cc(C(C)(C)C)c1.

What is the InChIKey of (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole?

The InChIKey is ZGNWTXAXKNNNPX-DYVQZXGMSA-N. The full InChI is InChI=1S/C58H58N4S/c1-36-21-23-49-44(27-36)45-33-47-52(34-51(45)62(49)53-32-41(25-26-59-53)56(3,4)5)61(50-24-22-37(2)28-46(50)58(47,9)10)43-30-40(29-42(31-43)57(6,7)8)55-60-48(35-63-55)54(38-17-13-11-14-18-38)39-19-15-12-16-20-39/h11-34,48,54H,35H2,1-10H3/t48-/m0/s1.

What are the key properties of (4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole?

(4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 843.20 g/mol, XLogP of 15.19, 6 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-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 170934354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).