1-propan-2-ylcoronene

C27H18 — CID 140649327

IUPAC1-propan-2-ylcoronene
SMILESCC(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C27H18/c1-14(2)21-13-19-10-9-17-6-4-15-3-5-16-7-8-18-11-12-20(21)27-25(18)23(16)22(15)24(17)26(19)27/h3-14H,1-2H3
InChIKeyRKCYMCZCCLZAHR-UHFFFAOYSA-N
MW342.44 g/mol
LogP8.04
Rot. Bonds1

About 1-propan-2-ylcoronene

1-propan-2-ylcoronene (PubChem CID 140649327) has the molecular formula C27H18 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-propan-2-ylcoronene.

Molecular Properties

Compound Name1-propan-2-ylcoronene
PubChem CID140649327
Molecular FormulaC27H18
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name1-propan-2-ylcoronene
SMILESCC(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C27H18/c1-14(2)21-13-19-10-9-17-6-4-15-3-5-16-7-8-18-11-12-20(21)27-25(18)23(16)22(15)24(17)26(19)27/h3-14H,1-2H3
InChIKeyRKCYMCZCCLZAHR-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 58.04
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

1,12-ditert-butyl-3,9-di(propan-2-yl)coronene
CID 58273288
4,9-di(propan-2-yl)pyrene
CID 145027852
4-(1-coronen-1-ylethyl)benzonitrile
CID 118520755
1-methyl-6-propan-2-ylpyrene
CID 144975111
[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol
CID 118243019
(2-propan-2-ylpyren-1-yl)phosphonic acid
CID 150049818
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153
2-(bromomethyl)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 15423027
1-tert-butylcoronene
CID 23533016
2-fluorohexacyclo[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 102112728
4-butan-2-ylpyrene
CID 155644437
5,23-diphenyl-12,14-di(propan-2-yl)decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2,4(24),5,7(36),8(21),9(18),10(15),11,13,16,19,22,25,27,29,31(35),32-octadecaene
CID 123588268

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylcoronene?
The IUPAC name of 1-propan-2-ylcoronene (CID 140649327) is 1-propan-2-ylcoronene.
What is the SMILES notation for 1-propan-2-ylcoronene?
The canonical SMILES for 1-propan-2-ylcoronene is CC(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of 1-propan-2-ylcoronene?
The InChIKey is RKCYMCZCCLZAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18/c1-14(2)21-13-19-10-9-17-6-4-15-3-5-16-7-8-18-11-12-20(21)27-25(18)23(16)22(15)24(17)26(19)27/h3-14H,1-2H3.
What are the key properties of 1-propan-2-ylcoronene?
1-propan-2-ylcoronene has a molecular weight of 342.44 g/mol, XLogP of 8.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylcoronene is sourced from PubChem (CID 140649327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).