1-tert-butylcoronene

C28H20 — CID 23533016

IUPAC1-tert-butylcoronene
SMILESCC(C)(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C28H20/c1-28(2,3)21-14-19-11-10-17-7-5-15-4-6-16-8-9-18-12-13-20(21)27-25(18)23(16)22(15)24(17)26(19)27/h4-14H,1-3H3
InChIKeyBIKKTWHMYVWQKF-UHFFFAOYSA-N
MW356.47 g/mol
LogP8.22
Rot. Bonds

About 1-tert-butylcoronene

1-tert-butylcoronene (PubChem CID 23533016) has the molecular formula C28H20 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-tert-butylcoronene.

Molecular Properties

Compound Name1-tert-butylcoronene
PubChem CID23533016
Molecular FormulaC28H20
Molecular Weight356.47 g/mol
Exact Mass356.16
IUPAC Name1-tert-butylcoronene
SMILESCC(C)(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C28H20/c1-28(2,3)21-14-19-11-10-17-7-5-15-4-6-16-8-9-18-12-13-20(21)27-25(18)23(16)22(15)24(17)26(19)27/h4-14H,1-3H3
InChIKeyBIKKTWHMYVWQKF-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 58.22
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 1-tert-butylcoronene 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

4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242
1,6-ditert-butylpyrene
CID 628771
2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 102308946
4,10-ditert-butylpyrene
CID 140674457
1,12-ditert-butyl-3,9-di(propan-2-yl)coronene
CID 58273288
1,6-ditert-butyl-3,8-dimethylpyrene
CID 59510192
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
CID 155642086
2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine
CID 90793235
tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
CID 162054117
2-tert-butyl-1-(4-methoxyphenyl)pyrene
CID 175568076

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcoronene?
The IUPAC name of 1-tert-butylcoronene (CID 23533016) is 1-tert-butylcoronene.
What is the SMILES notation for 1-tert-butylcoronene?
The canonical SMILES for 1-tert-butylcoronene is CC(C)(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of 1-tert-butylcoronene?
The InChIKey is BIKKTWHMYVWQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20/c1-28(2,3)21-14-19-11-10-17-7-5-15-4-6-16-8-9-18-12-13-20(21)27-25(18)23(16)22(15)24(17)26(19)27/h4-14H,1-3H3.
What are the key properties of 1-tert-butylcoronene?
1-tert-butylcoronene has a molecular weight of 356.47 g/mol, XLogP of 8.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcoronene is sourced from PubChem (CID 23533016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).