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

C48H42O2 — CID 176553046

IUPAC7,18-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
SMILESCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OC)cc5)c5c6ccc7cc(C(C)(C)C)cc8ccc(c2c5c34)c6c87)cc1
InChIInChI=1S/C48H42O2/c1-47(2,3)33-21-29-13-19-37-43-38(20-14-30(22-33)41(29)43)45-40(28-11-17-36(50-8)18-12-28)26-32-24-34(48(4,5)6)23-31-25-39(44(37)46(45)42(31)32)27-9-15-35(49-7)16-10-27/h9-26H,1-8H3
InChIKeyHDCIXDGQKOXTNO-UHFFFAOYSA-N
MW650.86 g/mol
LogP13.43
Rot. Bonds4

About 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

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 (PubChem CID 176553046) has the molecular formula C48H42O2 and a molecular weight of 650.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,18-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
PubChem CID176553046
Molecular FormulaC48H42O2
Molecular Weight650.86 g/mol
Exact Mass650.32
IUPAC Name7,18-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
SMILESCOc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OC)cc5)c5c6ccc7cc(C(C)(C)C)cc8ccc(c2c5c34)c6c87)cc1
InChIInChI=1S/C48H42O2/c1-47(2,3)33-21-29-13-19-37-43-38(20-14-30(22-33)41(29)43)45-40(28-11-17-36(50-8)18-12-28)26-32-24-34(48(4,5)6)23-31-25-39(44(37)46(45)42(31)32)27-9-15-35(49-7)16-10-27/h9-26H,1-8H3
InChIKeyHDCIXDGQKOXTNO-UHFFFAOYSA-N
XLogP13.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 174574739
2-tert-butyl-1-(4-methoxyphenyl)pyrene
CID 175568076
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CID 132820955
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
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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
2,7-ditert-butylpyrene;ethane
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7-tert-butyl-1,3-dimethylpyrene
CID 10446723
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
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(OC)cc5)c5c6ccc7cc(C(C)(C)C)cc8ccc(c2c5c34)c6c87)cc1.
What is the InChIKey of 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?
The InChIKey is HDCIXDGQKOXTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O2/c1-47(2,3)33-21-29-13-19-37-43-38(20-14-30(22-33)41(29)43)45-40(28-11-17-36(50-8)18-12-28)26-32-24-34(48(4,5)6)23-31-25-39(44(37)46(45)42(31)32)27-9-15-35(49-7)16-10-27/h9-26H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 650.86 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176553046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).