[2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane

C57H57N3S2 — CID 139393556

About [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane

[2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane (PubChem CID 139393556) has the molecular formula C57H57N3S2 and a molecular weight of 848.24 g/mol. Its IUPAC name is [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane.

Molecular Properties

• Compound Name: [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane
• PubChem CID: 139393556
• Molecular Formula: C57H57N3S2
• Molecular Weight: 848.24 g/mol
• Exact Mass: 847.40
• IUPAC Name: [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane
• SMILES: Cc1ccc(N2c3cccc(c3)N(c3ccccc3S(C)(C)C)c3cc(c4ccc5cc(C(C)(C)C)cc6ccc3c4c65)N(c3ccccc3S(C)(C)C)c3cccc2c3)cc1
• InChI: InChI=1S/C57H57N3S2/c1-38-25-29-42(30-26-38)58-43-17-15-19-45(35-43)59(49-21-11-13-23-53(49)61(5,6)7)51-37-52(60(46-20-16-18-44(58)36-46)50-22-12-14-24-54(50)62(8,9)10)48-32-28-40-34-41(57(2,3)4)33-39-27-31-47(51)56(48)55(39)40/h11-37H,1-10H3
• InChIKey: NXFHOCKFPRZTFU-UHFFFAOYSA-N
• XLogP: 17.02
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.24
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane?

The IUPAC name of [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane (CID 139393556) is [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane.

What is the SMILES notation for [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane?

The canonical SMILES for [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane is Cc1ccc(N2c3cccc(c3)N(c3ccccc3S(C)(C)C)c3cc(c4ccc5cc(C(C)(C)C)cc6ccc3c4c65)N(c3ccccc3S(C)(C)C)c3cccc2c3)cc1.

What is the InChIKey of [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane?

The InChIKey is NXFHOCKFPRZTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N3S2/c1-38-25-29-42(30-26-38)58-43-17-15-19-45(35-43)59(49-21-11-13-23-53(49)61(5,6)7)51-37-52(60(46-20-16-18-44(58)36-46)50-22-12-14-24-54(50)62(8,9)10)48-32-28-40-34-41(57(2,3)4)33-39-27-31-47(51)56(48)55(39)40/h11-37H,1-10H3.

What are the key properties of [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane?

[2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane has a molecular weight of 848.24 g/mol, XLogP of 17.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 139393556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).