18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene

C53H53F3O2 — CID 153341627

IUPAC18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene
SMILESCCCCCCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OCCCCCC)cc5)c5c6c(ccc7ccc(C(F)(F)F)cc76)cc2c5c34)cc1
InChIInChI=1S/C53H53F3O2/c1-6-8-10-12-26-57-42-22-17-34(18-23-42)44-31-38-28-41(52(3,4)5)29-39-32-45(36-19-24-43(25-20-36)58-27-13-11-9-7-2)50-49-37(30-47(44)51(50)48(38)39)15-14-35-16-21-40(33-46(35)49)53(54,55)56/h14-25,28-33H,6-13,26-27H2,1-5H3
InChIKeyIUCMKHFPZJQILC-UHFFFAOYSA-N
MW779.00 g/mol
LogP16.46
Rot. Bonds14

About 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene

18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene (PubChem CID 153341627) has the molecular formula C53H53F3O2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene.

Molecular Properties

Compound Name18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene
PubChem CID153341627
Molecular FormulaC53H53F3O2
Molecular Weight779.00 g/mol
Exact Mass778.40
IUPAC Name18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene
SMILESCCCCCCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OCCCCCC)cc5)c5c6c(ccc7ccc(C(F)(F)F)cc76)cc2c5c34)cc1
InChIInChI=1S/C53H53F3O2/c1-6-8-10-12-26-57-42-22-17-34(18-23-42)44-31-38-28-41(52(3,4)5)29-39-32-45(36-19-24-43(25-20-36)58-27-13-11-9-7-2)50-49-37(30-47(44)51(50)48(38)39)15-14-35-16-21-40(33-46(35)49)53(54,55)56/h14-25,28-33H,6-13,26-27H2,1-5H3
InChIKeyIUCMKHFPZJQILC-UHFFFAOYSA-N
XLogP16.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 516.46
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)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene with MolForge

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Related Compounds

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
14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene
CID 102408073
1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea
CID 177485483
7,18-ditert-butyl-11,26-bis(4-methoxyphenyl)heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5,7,9,11,13(23),14,16(24),17,19,21,25-tridecaene
CID 176553046
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
CID 59372339
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139874209
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160801660
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene?
The IUPAC name of 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene (CID 153341627) is 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene.
What is the SMILES notation for 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene?
The canonical SMILES for 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene is CCCCCCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OCCCCCC)cc5)c5c6c(ccc7ccc(C(F)(F)F)cc76)cc2c5c34)cc1.
What is the InChIKey of 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene?
The InChIKey is IUCMKHFPZJQILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53F3O2/c1-6-8-10-12-26-57-42-22-17-34(18-23-42)44-31-38-28-41(52(3,4)5)29-39-32-45(36-19-24-43(25-20-36)58-27-13-11-9-7-2)50-49-37(30-47(44)51(50)48(38)39)15-14-35-16-21-40(33-46(35)49)53(54,55)56/h14-25,28-33H,6-13,26-27H2,1-5H3.
What are the key properties of 18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene?
18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene has a molecular weight of 779.00 g/mol, XLogP of 16.46, 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)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene is sourced from PubChem (CID 153341627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).