2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene

C62H70 — CID 162739404

IUPAC2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene
SMILESC=C.CC.CC(C)(C)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C58H60.C2H6.C2H4/c1-55(2,3)41-27-23-39(24-28-41)49-45-33-31-43(57(7,8)9)35-47(45)52(38-21-17-14-18-22-38)54-50(40-25-29-42(30-26-40)56(4,5)6)46-34-32-44(58(10,11)12)36-48(46)51(53(49)54)37-19-15-13-16-20-37;2*1-2/h13-36H,1-12H3;1-2H3;1-2H2
InChIKeyILKQHXONGXNBNQ-UHFFFAOYSA-N
MW815.24 g/mol
LogP18.83
Rot. Bonds4

About 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene

2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene (PubChem CID 162739404) has the molecular formula C62H70 and a molecular weight of 815.24 g/mol. Its IUPAC name is 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene.

Molecular Properties

Compound Name2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene
PubChem CID162739404
Molecular FormulaC62H70
Molecular Weight815.24 g/mol
Exact Mass814.55
IUPAC Name2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene
SMILESC=C.CC.CC(C)(C)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C58H60.C2H6.C2H4/c1-55(2,3)41-27-23-39(24-28-41)49-45-33-31-43(57(7,8)9)35-47(45)52(38-21-17-14-18-22-38)54-50(40-25-29-42(30-26-40)56(4,5)6)46-34-32-44(58(10,11)12)36-48(46)51(53(49)54)37-19-15-13-16-20-37;2*1-2/h13-36H,1-12H3;1-2H3;1-2H2
InChIKeyILKQHXONGXNBNQ-UHFFFAOYSA-N
XLogP18.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.24
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene
CID 158976148
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
CID 91269159
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
5,11-bis(4-tert-butylphenyl)-2,3,8,9-tetramethyl-6,12-diphenyltetracene;5,6,11,12-tetrakis(4-tert-butylphenyl)-2,8-dimethyltetracene;5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 163855080
5,13,21,29-tetratert-butyl-10,26-bis(4-tert-butylphenyl)nonacyclo[16.14.1.12,9.03,8.011,16.019,24.025,33.027,32.017,34]tetratriaconta-1,3(8),4,6,9,11(16),12,14,17(34),18(33),19(24),20,22,25,27(32),28,30-heptadecaene
CID 44518442
11-tert-butyl-19-(4-tert-butylphenyl)-42-phenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8(13),9,11,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474165
5-(4-tert-butylphenyl)-2,8-dimethyl-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426485
2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene
CID 162426473
2,6-ditert-butyl-9,10-bis(4-methylphenyl)anthracene;ethane
CID 144640372
5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426455

Frequently Asked Questions

What is the IUPAC name of 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene?
The IUPAC name of 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene (CID 162739404) is 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene.
What is the SMILES notation for 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene?
The canonical SMILES for 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene is C=C.CC.CC(C)(C)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene?
The InChIKey is ILKQHXONGXNBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60.C2H6.C2H4/c1-55(2,3)41-27-23-39(24-28-41)49-45-33-31-43(57(7,8)9)35-47(45)52(38-21-17-14-18-22-38)54-50(40-25-29-42(30-26-40)56(4,5)6)46-34-32-44(58(10,11)12)36-48(46)51(53(49)54)37-19-15-13-16-20-37;2*1-2/h13-36H,1-12H3;1-2H3;1-2H2.
What are the key properties of 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene?
2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene has a molecular weight of 815.24 g/mol, XLogP of 18.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene is sourced from PubChem (CID 162739404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).