7-tert-butyl-1,3-dimethylpyrene

C22H22 — CID 10446723

IUPAC7-tert-butyl-1,3-dimethylpyrene
SMILESCc1cc(C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C22H22/c1-13-10-14(2)19-9-7-16-12-17(22(3,4)5)11-15-6-8-18(13)21(19)20(15)16/h6-12H,1-5H3
InChIKeyXSDNSRILLLQGGW-UHFFFAOYSA-N
MW286.42 g/mol
LogP6.50
Rot. Bonds

About 7-tert-butyl-1,3-dimethylpyrene

7-tert-butyl-1,3-dimethylpyrene (PubChem CID 10446723) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 7-tert-butyl-1,3-dimethylpyrene.

Molecular Properties

Compound Name7-tert-butyl-1,3-dimethylpyrene
PubChem CID10446723
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name7-tert-butyl-1,3-dimethylpyrene
SMILESCc1cc(C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C22H22/c1-13-10-14(2)19-9-7-16-12-17(22(3,4)5)11-15-6-8-18(13)21(19)20(15)16/h6-12H,1-5H3
InChIKeyXSDNSRILLLQGGW-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-1,3-dimethylpyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butyl-1-methylpyrene;ethane;methanamine
CID 144939259
2,7-ditert-butylpyrene;ethane
CID 161091366
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene
CID 123159815
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
1,6-ditert-butyl-3,8-dimethylpyrene
CID 59510192
7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
CID 177442206
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
4,10-dimethylpyrene
CID 91667650
4-bromo-2,7-ditert-butylpyrene
CID 15111850
10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 88938174
7,18-ditert-butyl-11,26-bis(4-methoxyphenyl)heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5,7,9,11,13(23),14,16(24),17,19,21,25-tridecaene
CID 176553046

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,3-dimethylpyrene?
The IUPAC name of 7-tert-butyl-1,3-dimethylpyrene (CID 10446723) is 7-tert-butyl-1,3-dimethylpyrene.
What is the SMILES notation for 7-tert-butyl-1,3-dimethylpyrene?
The canonical SMILES for 7-tert-butyl-1,3-dimethylpyrene is Cc1cc(C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 7-tert-butyl-1,3-dimethylpyrene?
The InChIKey is XSDNSRILLLQGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-13-10-14(2)19-9-7-16-12-17(22(3,4)5)11-15-6-8-18(13)21(19)20(15)16/h6-12H,1-5H3.
What are the key properties of 7-tert-butyl-1,3-dimethylpyrene?
7-tert-butyl-1,3-dimethylpyrene has a molecular weight of 286.42 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-dimethylpyrene is sourced from PubChem (CID 10446723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).