11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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

C44H32O8 — CID 15869295

IUPAC11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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)(C)c1ccc(Oc2cc3c4c(ccc5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(ccc(c2c45)c86)C(=O)OC7=O)C(=O)OC3=O)cc1
InChIInChI=1S/C44H32O8/c1-43(2,3)21-7-11-23(12-8-21)49-31-19-29-33-27(39(45)51-41(29)47)18-16-26-36-32(50-24-13-9-22(10-14-24)44(4,5)6)20-30-34-28(40(46)52-42(30)48)17-15-25(38(34)36)35(31)37(26)33/h7-20H,1-6H3
InChIKeyABIUFOPOQSYRPF-UHFFFAOYSA-N
MW688.73 g/mol
LogP10.54
Rot. Bonds4

About 11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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-dioxaheptacyclo[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 15869295) has the molecular formula C44H32O8 and a molecular weight of 688.73 g/mol. Its IUPAC name is 11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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-dioxaheptacyclo[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 CID15869295
Molecular FormulaC44H32O8
Molecular Weight688.73 g/mol
Exact Mass688.21
IUPAC Name11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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)(C)c1ccc(Oc2cc3c4c(ccc5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(ccc(c2c45)c86)C(=O)OC7=O)C(=O)OC3=O)cc1
InChIInChI=1S/C44H32O8/c1-43(2,3)21-7-11-23(12-8-21)49-31-19-29-33-27(39(45)51-41(29)47)18-16-26-36-32(50-24-13-9-22(10-14-24)44(4,5)6)20-30-34-28(40(46)52-42(30)48)17-15-25(38(34)36)35(31)37(26)33/h7-20H,1-6H3
InChIKeyABIUFOPOQSYRPF-UHFFFAOYSA-N
XLogP10.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-dioxaheptacyclo[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-dioxaheptacyclo[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-dioxaheptacyclo[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 15869295) is 11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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-dioxaheptacyclo[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-dioxaheptacyclo[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)(C)c1ccc(Oc2cc3c4c(ccc5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(ccc(c2c45)c86)C(=O)OC7=O)C(=O)OC3=O)cc1.
What is the InChIKey of 11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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 ABIUFOPOQSYRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32O8/c1-43(2,3)21-7-11-23(12-8-21)49-31-19-29-33-27(39(45)51-41(29)47)18-16-26-36-32(50-24-13-9-22(10-14-24)44(4,5)6)20-30-34-28(40(46)52-42(30)48)17-15-25(38(34)36)35(31)37(26)33/h7-20H,1-6H3.
What are the key properties of 11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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-dioxaheptacyclo[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 688.73 g/mol, XLogP of 10.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-bis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[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 15869295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).