18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene

C52H54O2 — CID 155766371

IUPAC18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene
SMILESCCCCCCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OCCCCCC)cc5)c5c6c(ccc7ccccc76)cc2c5c34)cc1
InChIInChI=1S/C52H54O2/c1-6-8-10-14-28-53-42-24-20-36(21-25-42)45-33-39-30-41(52(3,4)5)31-40-34-46(37-22-26-43(27-23-37)54-29-15-11-9-7-2)50-49-38(32-47(45)51(50)48(39)40)19-18-35-16-12-13-17-44(35)49/h12-13,16-27,30-34H,6-11,14-15,28-29H2,1-5H3
InChIKeySSMJWWQHIRAKAB-UHFFFAOYSA-N
MW711.00 g/mol
LogP15.44
Rot. Bonds14

About 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene

18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene (PubChem CID 155766371) has the molecular formula C52H54O2 and a molecular weight of 711.00 g/mol. Its IUPAC name is 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene.

Molecular Properties

Compound Name18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene
PubChem CID155766371
Molecular FormulaC52H54O2
Molecular Weight711.00 g/mol
Exact Mass710.41
IUPAC Name18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene
SMILESCCCCCCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OCCCCCC)cc5)c5c6c(ccc7ccccc76)cc2c5c34)cc1
InChIInChI=1S/C52H54O2/c1-6-8-10-14-28-53-42-24-20-36(21-25-42)45-33-39-30-41(52(3,4)5)31-40-34-46(37-22-26-43(27-23-37)54-29-15-11-9-7-2)50-49-38(32-47(45)51(50)48(39)40)19-18-35-16-12-13-17-44(35)49/h12-13,16-27,30-34H,6-11,14-15,28-29H2,1-5H3
InChIKeySSMJWWQHIRAKAB-UHFFFAOYSA-N
XLogP15.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.00
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene with MolForge

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Related Compounds

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CID 153341627
2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene
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CID 102408073
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Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene?
The IUPAC name of 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene (CID 155766371) is 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene.
What is the SMILES notation for 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene?
The canonical SMILES for 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene is CCCCCCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OCCCCCC)cc5)c5c6c(ccc7ccccc76)cc2c5c34)cc1.
What is the InChIKey of 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene?
The InChIKey is SSMJWWQHIRAKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54O2/c1-6-8-10-14-28-53-42-24-20-36(21-25-42)45-33-39-30-41(52(3,4)5)31-40-34-46(37-22-26-43(27-23-37)54-29-15-11-9-7-2)50-49-38(32-47(45)51(50)48(39)40)19-18-35-16-12-13-17-44(35)49/h12-13,16-27,30-34H,6-11,14-15,28-29H2,1-5H3.
What are the key properties of 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene?
18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene has a molecular weight of 711.00 g/mol, XLogP of 15.44, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene is sourced from PubChem (CID 155766371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).