phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene

C96H58N16O4 — CID 177471426

About phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene

phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene (PubChem CID 177471426) has the molecular formula C96H58N16O4 and a molecular weight of 1499.63 g/mol. Its IUPAC name is phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene.

Molecular Properties

• Compound Name: phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene
• PubChem CID: 177471426
• Molecular Formula: C96H58N16O4
• Molecular Weight: 1499.63 g/mol
• Exact Mass: 1498.48
• IUPAC Name: phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene
• SMILES: c1ccc(/N=N/c2c(Oc3ccc4c(c3)-c3nc-4nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccc(Oc7ccc8ccccc8c7/N=N/c7ccccc7)cc63)-c3ccc(Oc6ccc7ccccc7c6/N=N/c6ccccc6)cc3-5)c3ccc(Oc5ccc6ccccc6c5/N=N/c5ccccc5)cc43)ccc3ccccc23)cc1
• InChI: InChI=1S/C96H58N16O4/c1-5-25-61(26-6-1)105-109-85-69-33-17-13-21-57(69)37-49-81(85)113-65-41-45-73-77(53-65)93-97-89(73)102-94-79-55-67(115-83-51-39-59-23-15-19-35-71(59)87(83)111-107-63-29-9-3-10-30-63)43-47-75(79)91(99-94)104-96-80-56-68(116-84-52-40-60-24-16-20-36-72(60)88(84)112-108-64-31-11-4-12-32-64)44-48-76(80)92(100-96)103-95-78-54-66(42-46-74(78)90(98-95)101-93)114-82-50-38-58-22-14-18-34-70(58)86(82)110-106-62-27-7-2-8-28-62/h1-56H,(H2,97,98,99,100,101,102,103,104)/b109-105+,110-106+,111-107+,112-108+
• InChIKey: VOFNQJUNKZVXJU-HGZXFYPASA-N
• XLogP: 28.31
• TPSA: 244.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.63
LogP ≤ 5	28.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene?

The IUPAC name of phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene (CID 177471426) is phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene.

What is the SMILES notation for phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene?

The canonical SMILES for phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene is c1ccc(/N=N/c2c(Oc3ccc4c(c3)-c3nc-4nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccc(Oc7ccc8ccccc8c7/N=N/c7ccccc7)cc63)-c3ccc(Oc6ccc7ccccc7c6/N=N/c6ccccc6)cc3-5)c3ccc(Oc5ccc6ccccc6c5/N=N/c5ccccc5)cc43)ccc3ccccc23)cc1.

What is the InChIKey of phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene?

The InChIKey is VOFNQJUNKZVXJU-HGZXFYPASA-N. The full InChI is InChI=1S/C96H58N16O4/c1-5-25-61(26-6-1)105-109-85-69-33-17-13-21-57(69)37-49-81(85)113-65-41-45-73-77(53-65)93-97-89(73)102-94-79-55-67(115-83-51-39-59-23-15-19-35-71(59)87(83)111-107-63-29-9-3-10-30-63)43-47-75(79)91(99-94)104-96-80-56-68(116-84-52-40-60-24-16-20-36-72(60)88(84)112-108-64-31-11-4-12-32-64)44-48-76(80)92(100-96)103-95-78-54-66(42-46-74(78)90(98-95)101-93)114-82-50-38-58-22-14-18-34-70(58)86(82)110-106-62-27-7-2-8-28-62/h1-56H,(H2,97,98,99,100,101,102,103,104)/b109-105+,110-106+,111-107+,112-108+.

What are the key properties of phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene?

phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene has a molecular weight of 1499.63 g/mol, XLogP of 28.31, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[2-[[15,24,33-tris[(1-phenyldiazenylnaphthalen-2-yl)oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]naphthalen-1-yl]diazene is sourced from PubChem (CID 177471426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).