2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene

C103H144N6O15 — CID 132542897

About 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene

2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene (PubChem CID 132542897) has the molecular formula C103H144N6O15 and a molecular weight of 1706.31 g/mol. Its IUPAC name is 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene.

Molecular Properties

• Compound Name: 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene
• PubChem CID: 132542897
• Molecular Formula: C103H144N6O15
• Molecular Weight: 1706.31 g/mol
• Exact Mass: 1705.07
• IUPAC Name: 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene
• SMILES: CCCCCCCCCCCCOc1cc(CN2c3nc4c5ccccc5c5ccccc5c4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4c5ccccc5c5ccccc5c4nc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C103H144N6O15/c1-7-10-13-16-19-22-25-28-31-42-53-119-90-74-80(75-91(120-54-43-32-29-26-23-20-17-14-11-8-2)98(90)123-55-44-33-30-27-24-21-18-15-12-9-3)78-108-100-102(106-96-88-51-40-36-47-84(88)82-45-34-38-49-86(82)94(96)104-100)109(103-101(108)105-95-87-50-39-35-46-83(87)85-48-37-41-52-89(85)97(95)107-103)79-81-76-92(121-71-68-116-65-62-113-59-56-110-4)99(124-73-70-118-67-64-115-61-58-112-6)93(77-81)122-72-69-117-66-63-114-60-57-111-5/h34-41,45-52,74-77H,7-33,42-44,53-73,78-79H2,1-6H3
• InChIKey: RLEHPKOVMDHIKE-UHFFFAOYSA-N
• XLogP: 24.25
• TPSA: 196.49 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 70
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1706.31
LogP ≤ 5	24.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene?

The IUPAC name of 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene (CID 132542897) is 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene.

What is the SMILES notation for 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene?

The canonical SMILES for 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene is CCCCCCCCCCCCOc1cc(CN2c3nc4c5ccccc5c5ccccc5c4nc3N(Cc3cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3nc4c5ccccc5c5ccccc5c4nc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene?

The InChIKey is RLEHPKOVMDHIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H144N6O15/c1-7-10-13-16-19-22-25-28-31-42-53-119-90-74-80(75-91(120-54-43-32-29-26-23-20-17-14-11-8-2)98(90)123-55-44-33-30-27-24-21-18-15-12-9-3)78-108-100-102(106-96-88-51-40-36-47-84(88)82-45-34-38-49-86(82)94(96)104-100)109(103-101(108)105-95-87-50-39-35-46-83(87)85-48-37-41-52-89(85)97(95)107-103)79-81-76-92(121-71-68-116-65-62-113-59-56-110-4)99(124-73-70-118-67-64-115-61-58-112-6)93(77-81)122-72-69-117-66-63-114-60-57-111-5/h34-41,45-52,74-77H,7-33,42-44,53-73,78-79H2,1-6H3.

What are the key properties of 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene?

2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene has a molecular weight of 1706.31 g/mol, XLogP of 24.25, 70 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4,5-tridodecoxyphenyl)methyl]-21-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-2,4,19,21,23,38-hexazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6,8,10,12,14,16,19,22,24(37),25,27,29,31,33,35-octadecaene is sourced from PubChem (CID 132542897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).