11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene

C50H50O4 — CID 132539601

IUPAC11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
SMILESCOc1cc(C(C)(C)C)cc(OC)c1-c1cc2c(C)c3ccccc3c3c(-c4c(OC)cc(C(C)(C)C)cc4OC)cc4c(C)c5ccccc5c1c4c23
InChIInChI=1S/C50H50O4/c1-27-31-17-13-15-19-33(31)43-38(46-41(53-11)23-30(50(6,7)8)24-42(46)54-12)26-36-28(2)32-18-14-16-20-34(32)44-37(25-35(27)47(43)48(36)44)45-39(51-9)21-29(49(3,4)5)22-40(45)52-10/h13-26H,1-12H3
InChIKeyVDIBXNYMOLPFOP-UHFFFAOYSA-N
MW714.95 g/mol
LogP13.47
Rot. Bonds6

About 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene

11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene (PubChem CID 132539601) has the molecular formula C50H50O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene.

Molecular Properties

Compound Name11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
PubChem CID132539601
Molecular FormulaC50H50O4
Molecular Weight714.95 g/mol
Exact Mass714.37
IUPAC Name11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
SMILESCOc1cc(C(C)(C)C)cc(OC)c1-c1cc2c(C)c3ccccc3c3c(-c4c(OC)cc(C(C)(C)C)cc4OC)cc4c(C)c5ccccc5c1c4c23
InChIInChI=1S/C50H50O4/c1-27-31-17-13-15-19-33(31)43-38(46-41(53-11)23-30(50(6,7)8)24-42(46)54-12)26-36-28(2)32-18-14-16-20-34(32)44-37(25-35(27)47(43)48(36)44)45-39(51-9)21-29(49(3,4)5)22-40(45)52-10/h13-26H,1-12H3
InChIKeyVDIBXNYMOLPFOP-UHFFFAOYSA-N
XLogP13.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene with MolForge

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Related Compounds

5-tert-butyl-2-[22-(4-tert-butyl-2,6-diformylphenyl)-8,19-dimethyl-11-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl]benzene-1,3-dicarbaldehyde
CID 132539606
5-tert-butyl-1,3-dimethoxy-2-methylbenzene
CID 59572485
5-tert-butyl-1,2-dimethoxy-3-methylbenzene;ethane
CID 143060734
9-tert-butyl-10-methylanthracene
CID 58161441
5,6,7,12,13,14-hexamethylpentacene
CID 20682938
1-(2,4,6-trimethoxyphenyl)naphthalene
CID 71363627
3-methoxy-1-methyl-2-phenylnaphthalene
CID 71079447
11-(2,4,6-trimethoxyphenyl)benzo[c]phenanthridin-6-amine
CID 11361877
17-(3-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-31-methoxy-5-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaene
CID 88934698
1,4-bis[3-(3,5-ditert-butylphenyl)naphthalen-2-yl]-2,3-dimethoxynaphthalene
CID 177454331
3-(2-methoxy-6-methylphenyl)-1,2-dimethylnaphthalene
CID 102027200
ethane;2,3,9,10-tetramethylanthracene
CID 143843330

Frequently Asked Questions

What is the IUPAC name of 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene?
The IUPAC name of 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene (CID 132539601) is 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene.
What is the SMILES notation for 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene?
The canonical SMILES for 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene is COc1cc(C(C)(C)C)cc(OC)c1-c1cc2c(C)c3ccccc3c3c(-c4c(OC)cc(C(C)(C)C)cc4OC)cc4c(C)c5ccccc5c1c4c23.
What is the InChIKey of 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene?
The InChIKey is VDIBXNYMOLPFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50O4/c1-27-31-17-13-15-19-33(31)43-38(46-41(53-11)23-30(50(6,7)8)24-42(46)54-12)26-36-28(2)32-18-14-16-20-34(32)44-37(25-35(27)47(43)48(36)44)45-39(51-9)21-29(49(3,4)5)22-40(45)52-10/h13-26H,1-12H3.
What are the key properties of 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene?
11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene has a molecular weight of 714.95 g/mol, XLogP of 13.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-bis(4-tert-butyl-2,6-dimethoxyphenyl)-8,19-dimethylhexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene is sourced from PubChem (CID 132539601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).