2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane

C104H136 — CID 162227135

IUPAC2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane
SMILESCC.CC.CC.CC.CC.CC.CCC(C)c1c2ccccc2cc2ccccc12.CCC(C)c1ccc2cc3ccccc3cc2c1.CCC(C)c1ccc2ccc3ccccc3c2c1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1cccc2ccccc12.CCC(C)c1ccccc1
InChIInChI=1S/3C18H18.2C14H16.C10H14.6C2H6/c1-3-13(2)18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18;1-3-13(2)14-8-9-17-11-15-6-4-5-7-16(15)12-18(17)10-14;1-3-13(2)16-11-10-15-9-8-14-6-4-5-7-17(14)18(15)12-16;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-3-9(2)10-7-5-4-6-8-10;6*1-2/h3*4-13H,3H2,1-2H3;2*4-11H,3H2,1-2H3;4-9H,3H2,1-2H3;6*1-2H3
InChIKeyZUXHYKYCHFTPEH-UHFFFAOYSA-N
MW1386.23 g/mol
LogP34.58
Rot. Bonds12

About 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane

2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane (PubChem CID 162227135) has the molecular formula C104H136 and a molecular weight of 1386.23 g/mol. Its IUPAC name is 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane.

Molecular Properties

Compound Name2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane
PubChem CID162227135
Molecular FormulaC104H136
Molecular Weight1386.23 g/mol
Exact Mass1385.06
IUPAC Name2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane
SMILESCC.CC.CC.CC.CC.CC.CCC(C)c1c2ccccc2cc2ccccc12.CCC(C)c1ccc2cc3ccccc3cc2c1.CCC(C)c1ccc2ccc3ccccc3c2c1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1cccc2ccccc12.CCC(C)c1ccccc1
InChIInChI=1S/3C18H18.2C14H16.C10H14.6C2H6/c1-3-13(2)18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18;1-3-13(2)14-8-9-17-11-15-6-4-5-7-16(15)12-18(17)10-14;1-3-13(2)16-11-10-15-9-8-14-6-4-5-7-17(14)18(15)12-16;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-3-9(2)10-7-5-4-6-8-10;6*1-2/h3*4-13H,3H2,1-2H3;2*4-11H,3H2,1-2H3;4-9H,3H2,1-2H3;6*1-2H3
InChIKeyZUXHYKYCHFTPEH-UHFFFAOYSA-N
XLogP34.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.23
LogP ≤ 534.58
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'}

Analyze 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane with MolForge

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Related Compounds

1-propan-2-ylanthracene;2-propan-2-ylanthracene;9-propan-2-ylanthracene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene
CID 160911611
carbanide;cumene;ethane;methane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tris(yttrium)
CID 158874697
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
12-butan-2-ylbenzo[a]anthracene
CID 145179734
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914
6-butan-2-yl-1-methylnaphthalene;1,4-dimethylnaphthalene;ethane;methane
CID 178128482
9-(4-butan-2-ylphenyl)anthracene
CID 22974701
1-[phenyl-(4-propan-2-ylphenyl)methyl]naphthalene
CID 140715231
argon;[1-(6-butan-2-yl-2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 158582716
4-N-(4-butan-2-ylphenyl)-1-N,4-N-dinaphthalen-1-yl-1-N-(4-phenylphenyl)benzene-1,4-diamine;4-N-(4-butan-2-ylphenyl)-4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-phenylbenzene-1,4-diamine;4-N-(4-butan-2-ylphenyl)-4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 90967066
anthracene;benzene;ethane;methane;naphthalene;phenanthrene
CID 165100434
1-naphthalen-2-yl-N-[(1R)-1-naphthalen-1-ylethyl]ethanamine
CID 57253252

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane?
The IUPAC name of 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane (CID 162227135) is 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane.
What is the SMILES notation for 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane?
The canonical SMILES for 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane is CC.CC.CC.CC.CC.CC.CCC(C)c1c2ccccc2cc2ccccc12.CCC(C)c1ccc2cc3ccccc3cc2c1.CCC(C)c1ccc2ccc3ccccc3c2c1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1cccc2ccccc12.CCC(C)c1ccccc1.
What is the InChIKey of 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane?
The InChIKey is ZUXHYKYCHFTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H18.2C14H16.C10H14.6C2H6/c1-3-13(2)18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18;1-3-13(2)14-8-9-17-11-15-6-4-5-7-16(15)12-18(17)10-14;1-3-13(2)16-11-10-15-9-8-14-6-4-5-7-17(14)18(15)12-16;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-3-9(2)10-7-5-4-6-8-10;6*1-2/h3*4-13H,3H2,1-2H3;2*4-11H,3H2,1-2H3;4-9H,3H2,1-2H3;6*1-2H3.
What are the key properties of 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane?
2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane has a molecular weight of 1386.23 g/mol, XLogP of 34.58, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane is sourced from PubChem (CID 162227135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).