11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C64H74N2O6 — CID 102497076

IUPAC11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCC(C)CCCC(C)CCN1C(=O)c2ccc3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCC(C)CCCC(C)C)C5=O
InChIInChI=1S/C64H74N2O6/c1-37(2)15-13-17-39(5)31-33-65-59(67)47-29-27-45-56-52(72-44-25-21-42(22-26-44)64(10,11)12)36-50-54-48(60(68)66(62(50)70)34-32-40(6)18-14-16-38(3)4)30-28-46(58(54)56)55-51(35-49(61(65)69)53(47)57(45)55)71-43-23-19-41(20-24-43)63(7,8)9/h19-30,35-40H,13-18,31-34H2,1-12H3
InChIKeyGGJFTENGPHDJGX-UHFFFAOYSA-N
MW967.30 g/mol
LogP16.81
Rot. Bonds18

About 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 102497076) has the molecular formula C64H74N2O6 and a molecular weight of 967.30 g/mol. Its IUPAC name is 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID102497076
Molecular FormulaC64H74N2O6
Molecular Weight967.30 g/mol
Exact Mass966.55
IUPAC Name11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCC(C)CCCC(C)CCN1C(=O)c2ccc3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCC(C)CCCC(C)C)C5=O
InChIInChI=1S/C64H74N2O6/c1-37(2)15-13-17-39(5)31-33-65-59(67)47-29-27-45-56-52(72-44-25-21-42(22-26-44)64(10,11)12)36-50-54-48(60(68)66(62(50)70)34-32-40(6)18-14-16-38(3)4)30-28-46(58(54)56)55-51(35-49(61(65)69)53(47)57(45)55)71-43-23-19-41(20-24-43)63(7,8)9/h19-30,35-40H,13-18,31-34H2,1-12H3
InChIKeyGGJFTENGPHDJGX-UHFFFAOYSA-N
XLogP16.81
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.30
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 102497076) is 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CC(C)CCCC(C)CCN1C(=O)c2ccc3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCC(C)CCCC(C)C)C5=O.
What is the InChIKey of 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is GGJFTENGPHDJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74N2O6/c1-37(2)15-13-17-39(5)31-33-65-59(67)47-29-27-45-56-52(72-44-25-21-42(22-26-44)64(10,11)12)36-50-54-48(60(68)66(62(50)70)34-32-40(6)18-14-16-38(3)4)30-28-46(58(54)56)55-51(35-49(61(65)69)53(47)57(45)55)71-43-23-19-41(20-24-43)63(7,8)9/h19-30,35-40H,13-18,31-34H2,1-12H3.
What are the key properties of 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 967.30 g/mol, XLogP of 16.81, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-bis(4-tert-butylphenoxy)-7,18-bis(3,7-dimethyloctyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102497076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).