[3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate

C122H90N2O18 — CID 166049988

About [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate

[3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate (PubChem CID 166049988) has the molecular formula C122H90N2O18 and a molecular weight of 1872.06 g/mol. Its IUPAC name is [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate
• PubChem CID: 166049988
• Molecular Formula: C122H90N2O18
• Molecular Weight: 1872.06 g/mol
• Exact Mass: 1870.62
• IUPAC Name: [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1CCCC(OC(=O)C(Cc2cccc3c2oc2ccccc23)N2C(=O)c3cc(Oc4ccc(-c5ccccc5)cc4)c4c5c(Oc6ccc(-c7ccccc7)cc6)cc6c7c(cc(Oc8ccc(-c9ccccc9)cc8)c(c8c(Oc9ccc(-c%10ccccc%10)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2cccc3c2oc2ccccc23)C(=O)OC2CCCC(OC(=O)C(=C)C)C2)C6=O)C1
• InChI: InChI=1S/C122H90N2O18/c1-69(2)119(129)137-85-35-23-37-87(63-85)139-121(131)97(61-79-33-21-41-91-89-39-17-19-43-99(89)141-113(79)91)123-115(125)93-65-101(133-81-53-45-75(46-54-81)71-25-9-5-10-26-71)107-109-103(135-83-57-49-77(50-58-83)73-29-13-7-14-30-73)67-95-106-96(118(128)124(117(95)127)98(122(132)140-88-38-24-36-86(64-88)138-120(130)70(3)4)62-80-34-22-42-92-90-40-18-20-44-100(90)142-114(80)92)68-104(136-84-59-51-78(52-60-84)74-31-15-8-16-32-74)110(112(106)109)108-102(66-94(116(123)126)105(93)111(107)108)134-82-55-47-76(48-56-82)72-27-11-6-12-28-72/h5-22,25-34,39-60,65-68,85-88,97-98H,1,3,23-24,35-38,61-64H2,2,4H3
• InChIKey: ZSCFQLCUDHFYDX-UHFFFAOYSA-N
• XLogP: 27.74
• TPSA: 243.16 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.06
LogP ≤ 5	27.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate (CID 166049988) is [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(OC(=O)C(Cc2cccc3c2oc2ccccc23)N2C(=O)c3cc(Oc4ccc(-c5ccccc5)cc4)c4c5c(Oc6ccc(-c7ccccc7)cc6)cc6c7c(cc(Oc8ccc(-c9ccccc9)cc8)c(c8c(Oc9ccc(-c%10ccccc%10)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2cccc3c2oc2ccccc23)C(=O)OC2CCCC(OC(=O)C(=C)C)C2)C6=O)C1.

What is the InChIKey of [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate?

The InChIKey is ZSCFQLCUDHFYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H90N2O18/c1-69(2)119(129)137-85-35-23-37-87(63-85)139-121(131)97(61-79-33-21-41-91-89-39-17-19-43-99(89)141-113(79)91)123-115(125)93-65-101(133-81-53-45-75(46-54-81)71-25-9-5-10-26-71)107-109-103(135-83-57-49-77(50-58-83)73-29-13-7-14-30-73)67-95-106-96(118(128)124(117(95)127)98(122(132)140-88-38-24-36-86(64-88)138-120(130)70(3)4)62-80-34-22-42-92-90-40-18-20-44-100(90)142-114(80)92)68-104(136-84-59-51-78(52-60-84)74-31-15-8-16-32-74)110(112(106)109)108-102(66-94(116(123)126)105(93)111(107)108)134-82-55-47-76(48-56-82)72-27-11-6-12-28-72/h5-22,25-34,39-60,65-68,85-88,97-98H,1,3,23-24,35-38,61-64H2,2,4H3.

What are the key properties of [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate?

[3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate has a molecular weight of 1872.06 g/mol, XLogP of 27.74, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-[3-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxycyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166049988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).