7-tert-butyl-1-methylpyrene;ethane;methanamine

C24H31N — CID 144939259

IUPAC7-tert-butyl-1-methylpyrene;ethane;methanamine
SMILESCC.CN.Cc1ccc2ccc3cc(C(C)(C)C)cc4ccc1c2c34
InChIInChI=1S/C21H20.C2H6.CH5N/c1-13-5-6-14-7-8-15-11-17(21(2,3)4)12-16-9-10-18(13)20(14)19(15)16;2*1-2/h5-12H,1-4H3;1-2H3;2H2,1H3
InChIKeyIFPDOXLOHYEOHX-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.79
Rot. Bonds

About 7-tert-butyl-1-methylpyrene;ethane;methanamine

7-tert-butyl-1-methylpyrene;ethane;methanamine (PubChem CID 144939259) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is 7-tert-butyl-1-methylpyrene;ethane;methanamine.

Molecular Properties

Compound Name7-tert-butyl-1-methylpyrene;ethane;methanamine
PubChem CID144939259
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name7-tert-butyl-1-methylpyrene;ethane;methanamine
SMILESCC.CN.Cc1ccc2ccc3cc(C(C)(C)C)cc4ccc1c2c34
InChIInChI=1S/C21H20.C2H6.CH5N/c1-13-5-6-14-7-8-15-11-17(21(2,3)4)12-16-9-10-18(13)20(14)19(15)16;2*1-2/h5-12H,1-4H3;1-2H3;2H2,1H3
InChIKeyIFPDOXLOHYEOHX-UHFFFAOYSA-N
XLogP6.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-1,3-dimethylpyrene
CID 10446723
2,7-ditert-butylpyrene;ethane
CID 161091366
7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
CID 177442206
1-bromo-2,8-dimethylpyrene
CID 175605672
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
4-bromo-2,7-ditert-butylpyrene
CID 15111850
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
CID 160998212
1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
CID 87390184
2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene
CID 139189737
6-methylpyren-1-ol
CID 59779494
12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene
CID 102295287
1,2-dimethylpyrene;ethane
CID 143986089

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-methylpyrene;ethane;methanamine?
The IUPAC name of 7-tert-butyl-1-methylpyrene;ethane;methanamine (CID 144939259) is 7-tert-butyl-1-methylpyrene;ethane;methanamine.
What is the SMILES notation for 7-tert-butyl-1-methylpyrene;ethane;methanamine?
The canonical SMILES for 7-tert-butyl-1-methylpyrene;ethane;methanamine is CC.CN.Cc1ccc2ccc3cc(C(C)(C)C)cc4ccc1c2c34.
What is the InChIKey of 7-tert-butyl-1-methylpyrene;ethane;methanamine?
The InChIKey is IFPDOXLOHYEOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20.C2H6.CH5N/c1-13-5-6-14-7-8-15-11-17(21(2,3)4)12-16-9-10-18(13)20(14)19(15)16;2*1-2/h5-12H,1-4H3;1-2H3;2H2,1H3.
What are the key properties of 7-tert-butyl-1-methylpyrene;ethane;methanamine?
7-tert-butyl-1-methylpyrene;ethane;methanamine has a molecular weight of 333.52 g/mol, XLogP of 6.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-methylpyrene;ethane;methanamine is sourced from PubChem (CID 144939259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).