2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide

C104H96N4O12 — CID 167319938

About 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide

2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide (PubChem CID 167319938) has the molecular formula C104H96N4O12 and a molecular weight of 1593.93 g/mol. Its IUPAC name is 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide
• PubChem CID: 167319938
• Molecular Formula: C104H96N4O12
• Molecular Weight: 1593.93 g/mol
• Exact Mass: 1592.70
• IUPAC Name: 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide
• SMILES: CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2cccc4c2oc2ccccc24)C2CCCCC2)C7=O)C(=O)N(C(C(=O)Nc2cccc4c2oc2ccccc24)C2CCCCC2)C3=O)cc1
• InChI: InChI=1S/C104H96N4O12/c1-101(2,3)59-37-45-63(46-38-59)115-79-53-71-83-72(98(112)107(97(71)111)91(57-25-15-13-16-26-57)95(109)105-75-33-23-31-69-67-29-19-21-35-77(67)119-93(69)75)55-81(117-65-49-41-61(42-50-65)103(7,8)9)87-88-82(118-66-51-43-62(44-52-66)104(10,11)12)56-74-84-73(54-80(86(90(84)88)85(79)89(83)87)116-64-47-39-60(40-48-64)102(4,5)6)99(113)108(100(74)114)92(58-27-17-14-18-28-58)96(110)106-76-34-24-32-70-68-30-20-22-36-78(68)120-94(70)76/h19-24,29-58,91-92H,13-18,25-28H2,1-12H3,(H,105,109)(H,106,110)
• InChIKey: JWMWKFAZVGQCOP-UHFFFAOYSA-N
• XLogP: 26.26
• TPSA: 196.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.93
LogP ≤ 5	26.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide?

The IUPAC name of 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide (CID 167319938) is 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide?

The canonical SMILES for 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide is CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2cccc4c2oc2ccccc24)C2CCCCC2)C7=O)C(=O)N(C(C(=O)Nc2cccc4c2oc2ccccc24)C2CCCCC2)C3=O)cc1.

What is the InChIKey of 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide?

The InChIKey is JWMWKFAZVGQCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H96N4O12/c1-101(2,3)59-37-45-63(46-38-59)115-79-53-71-83-72(98(112)107(97(71)111)91(57-25-15-13-16-26-57)95(109)105-75-33-23-31-69-67-29-19-21-35-77(67)119-93(69)75)55-81(117-65-49-41-61(42-50-65)103(7,8)9)87-88-82(118-66-51-43-62(44-52-66)104(10,11)12)56-74-84-73(54-80(86(90(84)88)85(79)89(83)87)116-64-47-39-60(40-48-64)102(4,5)6)99(113)108(100(74)114)92(58-27-17-14-18-28-58)96(110)106-76-34-24-32-70-68-30-20-22-36-78(68)120-94(70)76/h19-24,29-58,91-92H,13-18,25-28H2,1-12H3,(H,105,109)(H,106,110).

What are the key properties of 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide?

2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide has a molecular weight of 1593.93 g/mol, XLogP of 26.26, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-dibenzofuran-4-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-cyclohexyl-2-(dibenzofuran-4-ylamino)-2-oxoethyl]-6,8,17,19-tetraoxo-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]acetamide is sourced from PubChem (CID 167319938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).