7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane

C120H140 — CID 158578226

IUPAC7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane
SMILESCC.CC.CC.CC.CC(C)(C)c1c2cc3ccccc3cc2c(C(C)(C)C)c2cc3ccccc3cc12.CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2c1ccc1ccccc12.CC(C)(C)c1c2ccccc2cc2c(C(C)(C)C)c3cc4ccccc4cc3cc12.CC(C)(C)c1cc2ccccc2c2c(C(C)(C)C)cc3ccccc3c12
InChIInChI=1S/2C30H30.2C26H28.4C2H6/c1-29(2,3)27-23-15-19-11-7-9-13-21(19)17-25(23)28(30(4,5)6)26-18-22-14-10-8-12-20(22)16-24(26)27;1-29(2,3)27-23-14-10-9-13-21(23)17-25-26(27)18-22-15-19-11-7-8-12-20(19)16-24(22)28(25)30(4,5)6;1-25(2,3)21-15-17-11-7-10-14-20(17)24-22(26(4,5)6)16-18-12-8-9-13-19(18)23(21)24;1-25(2,3)23-19-13-9-10-14-20(19)24(26(4,5)6)22-18-12-8-7-11-17(18)15-16-21(22)23;4*1-2/h2*7-18H,1-6H3;2*7-16H,1-6H3;4*1-2H3
InChIKeyHSXQFSGSDYHDDS-UHFFFAOYSA-N
MW1582.44 g/mol
LogP37.38
Rot. Bonds

About 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane

7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane (PubChem CID 158578226) has the molecular formula C120H140 and a molecular weight of 1582.44 g/mol. Its IUPAC name is 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane.

Molecular Properties

Compound Name7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane
PubChem CID158578226
Molecular FormulaC120H140
Molecular Weight1582.44 g/mol
Exact Mass1581.10
IUPAC Name7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane
SMILESCC.CC.CC.CC.CC(C)(C)c1c2cc3ccccc3cc2c(C(C)(C)C)c2cc3ccccc3cc12.CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2c1ccc1ccccc12.CC(C)(C)c1c2ccccc2cc2c(C(C)(C)C)c3cc4ccccc4cc3cc12.CC(C)(C)c1cc2ccccc2c2c(C(C)(C)C)cc3ccccc3c12
InChIInChI=1S/2C30H30.2C26H28.4C2H6/c1-29(2,3)27-23-15-19-11-7-9-13-21(19)17-25(23)28(30(4,5)6)26-18-22-14-10-8-12-20(22)16-24(26)27;1-29(2,3)27-23-14-10-9-13-21(23)17-25-26(27)18-22-15-19-11-7-8-12-20(19)16-24(22)28(25)30(4,5)6;1-25(2,3)21-15-17-11-7-10-14-20(17)24-22(26(4,5)6)16-18-12-8-9-13-19(18)23(21)24;1-25(2,3)23-19-13-9-10-14-20(19)24(26(4,5)6)22-18-12-8-7-11-17(18)15-16-21(22)23;4*1-2/h2*7-18H,1-6H3;2*7-16H,1-6H3;4*1-2H3
InChIKeyHSXQFSGSDYHDDS-UHFFFAOYSA-N
XLogP37.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001582.44
LogP ≤ 537.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butylchrysene
CID 140946805
13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 140946482
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140946759
1-tert-butylanthracene;2-tert-butylanthracene;9-tert-butylanthracene;1-tert-butyl-9,10-dimethylanthracene;2-tert-butyl-9,10-dimethylanthracene;10-tert-butyl-1,8-dimethylanthracene;1-tert-butyl-10-methylanthracene;2-tert-butyl-9-methylanthracene;2-tert-butyl-10-methylanthracene;9-tert-butyl-10-methylanthracene;10-tert-butyl-1,8,9-trimethylanthracene
CID 158277203
2,3-ditert-butylnaphthalene
CID 14173307
1-tert-butyl-2-methylnaphthalene
CID 3019593
1,2-ditert-butylnaphthalene;1,4-ditert-butylnaphthalene;1,5-ditert-butylnaphthalene;1,6-ditert-butylnaphthalene;1,7-ditert-butylnaphthalene;1,8-ditert-butylnaphthalene;2,6-ditert-butylnaphthalene;2,7-ditert-butylnaphthalene;methane
CID 157431044
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911

Frequently Asked Questions

What is the IUPAC name of 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane?
The IUPAC name of 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane (CID 158578226) is 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane.
What is the SMILES notation for 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane?
The canonical SMILES for 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane is CC.CC.CC.CC.CC(C)(C)c1c2cc3ccccc3cc2c(C(C)(C)C)c2cc3ccccc3cc12.CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2c1ccc1ccccc12.CC(C)(C)c1c2ccccc2cc2c(C(C)(C)C)c3cc4ccccc4cc3cc12.CC(C)(C)c1cc2ccccc2c2c(C(C)(C)C)cc3ccccc3c12.
What is the InChIKey of 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane?
The InChIKey is HSXQFSGSDYHDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30.2C26H28.4C2H6/c1-29(2,3)27-23-15-19-11-7-9-13-21(19)17-25(23)28(30(4,5)6)26-18-22-14-10-8-12-20(22)16-24(26)27;1-29(2,3)27-23-14-10-9-13-21(23)17-25-26(27)18-22-15-19-11-7-8-12-20(19)16-24(22)28(25)30(4,5)6;1-25(2,3)21-15-17-11-7-10-14-20(17)24-22(26(4,5)6)16-18-12-8-9-13-19(18)23(21)24;1-25(2,3)23-19-13-9-10-14-20(19)24(26(4,5)6)22-18-12-8-7-11-17(18)15-16-21(22)23;4*1-2/h2*7-18H,1-6H3;2*7-16H,1-6H3;4*1-2H3.
What are the key properties of 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane?
7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane has a molecular weight of 1582.44 g/mol, XLogP of 37.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane is sourced from PubChem (CID 158578226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).